{"entity_id": 60, "category": "dairy", "category_readable": "Dairy", "entity_alias": "butter", "entity_alias_basket": "butter, butter-coldstored, butter-heated", "entity_alias_readable": "Butter", "entity_alias_synonyms": "Butter, Ghee", "entity_alias_url": "https://en.wikipedia.org/wiki/Butter", "natural_source_name": "Cattle", "natural_source_url": "https://en.wikipedia.org/wiki/Cattle", "molecules": [{"pubchem_id": 16846, "iupac_name": "propyl benzoate", "common_name": "Propyl Benzoate", "smile": "CCCOC(=O)C1=CC=CC=C1", "molecular_weight": 164.204, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 137.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 164.084, "exact_mass": 164.084, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2315-68-6", "fema_number": "2931", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "volume3d": "137.6", "fooddb_flavor_profile": "nutty@balsam", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008434", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nutty@balsam"}, {"pubchem_id": 12810, "iupac_name": "6-pentyloxan-2-one", "common_name": "Delta-Decalactone", "smile": "CCCCCC1CCCC(=O)O1", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 143.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "705-86-2", "fema_number": "2361", "fema_flavor_profile": "Coconut", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3", "volume3d": "143.9", "fooddb_flavor_profile": "peach@butter@coconut@apricot@fresh@oily@creamy@plum@sweet@fruity@dairy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016109", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@butter@coconut@apricot@fresh@oily@creamy@plum@sweet@fruity@dairy"}, {"pubchem_id": 5283349, "iupac_name": "(2E,4E)-deca-2,4-dienal", "common_name": "(2E,4E)-deca-2,4-dienal", "smile": "CCCCCC=CC=CC=O", "molecular_weight": 152.237, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 134.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 152.12, "exact_mass": 152.12, "xlogp": "3.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "25152-84-5@2363-88-4@30551-18-9", "fema_number": "3135", "fema_flavor_profile": "Coriander, Deep Fried, Fat, Oil, Oxidized", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+", "volume3d": "139.4", "fooddb_flavor_profile": "citrus@orange@nut@wax@meat@fat@fresh@fatty@oily@cucumber@sweet@melon@pumpkin@fried@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015510", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@orange@nut@wax@meat@fat@fresh@fatty@oily@cucumber@sweet@melon@pumpkin@fried@green"}, {"pubchem_id": 7501, "iupac_name": "styrene", "common_name": "Styrene", "smile": "C=CC1=CC=CC=C1", "molecular_weight": 104.152, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 68.1, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 104.063, "exact_mass": 104.063, "xlogp": "2.9", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "9003-53-6@100-42-5@98444-30-5@68441-35-0@12770-88-6", "fema_number": null, "fema_flavor_profile": null, "odor": "extremely penetrating@an aromatic odor@sweet, floral odor@if pure, sweet and pleasant, but usually contains aldehydes that have a typical penetrating smell, sharp, sweet, and unpleasant.", "taste": null, "functional_groups": "alkene@aromatic compound", "inchi": "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2", "volume3d": "90.9", "fooddb_flavor_profile": "balsamic@gasoline@floral@sweet@balsam@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012552", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "balsamic@gasoline@floral@sweet@balsam@plastic"}, {"pubchem_id": 7150, "iupac_name": "methyl benzoate", "common_name": "Methyl Benzoate", "smile": "COC(=O)C1=CC=CC=C1", "molecular_weight": 136.15, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 114.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 136.052, "exact_mass": 136.052, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "93-58-3", "fema_number": "2683", "fema_flavor_profile": "Herb, Lettuce, Prune, Violet", "odor": "fragrant odor@fruity odor, also similar to cananga@medicinal odor", "taste": "fruity, nutty, ... with cherry taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3", "volume3d": "111.8", "fooddb_flavor_profile": "prune@cananga@floral@wintergreen@lettuce@sweet@almond@herb@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012198", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "prune@cananga@floral@wintergreen@lettuce@sweet@almond@herb@phenolic"}, {"pubchem_id": 7799, "iupac_name": "ethyl octanoate", "common_name": "Ethyl Octanoate", "smile": "CCCCCCCC(=O)OCC", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-32-1", "fema_number": "2449", "fema_flavor_profile": "Apricot, Brandy, Fat, Floral, Pineapple", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3", "volume3d": "151.6", "fooddb_flavor_profile": "apricot@fat@wine@waxy@banana@brandy@fruit@sweet@fruity@pear", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019907", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apricot@fat@wine@waxy@banana@brandy@fruit@sweet@fruity@pear"}, {"pubchem_id": 11509, "iupac_name": "hexan-3-one", "common_name": "3-Hexanone", "smile": "CCCC(=O)CC", "molecular_weight": 100.161, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 57.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "63072-44-6@589-38-8", "fema_number": "3290", "fema_flavor_profile": "Grape", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3", "volume3d": "90.9", "fooddb_flavor_profile": "ether@waxy@grape@sweet@rum@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008080", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ether@waxy@grape@sweet@rum@fruity"}, {"pubchem_id": 23235, "iupac_name": "hexyl benzoate", "common_name": "Hexyl benzoate", "smile": "CCCCCCOC(=O)C1=CC=CC=C1", "molecular_weight": 206.285, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 171.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 206.131, "exact_mass": 206.131, "xlogp": "4.9", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6789-88-4", "fema_number": "3691", "fema_flavor_profile": "Savory", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3", "volume3d": "175.9", "fooddb_flavor_profile": "fresh@sappy@woody@clean@balsam", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020164", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fresh@sappy@woody@clean@balsam"}, {"pubchem_id": 8025, "iupac_name": "ethyl formate", "common_name": "Ethyl Formate", "smile": "CCOC=O", "molecular_weight": 74.079, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 26.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 74.037, "exact_mass": 74.037, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "109-94-4", "fema_number": "2434", "fema_flavor_profile": "Pungent", "odor": "fruity odor.", "taste": "slightly bitter taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3", "volume3d": "60.8", "fooddb_flavor_profile": "ethereal@alcohol@rose@bitter@pungent@cognac@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "720", "fooddb_id": "FDB003253", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "alcohol@rose@pungent@cognac@green@ethereal@bitter"}, {"pubchem_id": 6590, "iupac_name": "2-methylpropanoic acid", "common_name": "Isobutyric Acid", "smile": "CC(C)C(=O)O", "molecular_weight": 88.106, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 56.6, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 88.052, "exact_mass": 88.052, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "79-31-2", "fema_number": "2222", "fema_flavor_profile": "Burnt, Butter, Cheese, Sweat", "odor": "pungent odor like that of butyric acid, but not as unpleasant@sharp, butter-fat-like odor", "taste": "cheesy taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)", "volume3d": "72.7", "fooddb_flavor_profile": "rancid@butter@strawberry@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003277", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rancid@butter@strawberry@cheese"}, {"pubchem_id": 6584, "iupac_name": "methyl acetate", "common_name": "Methyl Acetate", "smile": "CC(=O)OC", "molecular_weight": 74.079, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 40.2, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 74.037, "exact_mass": 74.037, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "79-20-9", "fema_number": "2676", "fema_flavor_profile": "Ester, Green", "odor": "pleasant odor@fragrant, fruity odor", "taste": "fleeting, fruity taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3", "volume3d": "61.3", "fooddb_flavor_profile": "ether@fruity@bitter@sweet", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "753", "fooddb_id": "FDB008125", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sweet@bitter@ether@fruity"}, {"pubchem_id": 13187, "iupac_name": "nonan-2-one", "common_name": "2-Nonanone", "smile": "CCCCCCCC(=O)C", "molecular_weight": 142.242, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 86.7, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 142.136, "exact_mass": 142.136, "xlogp": "3.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "821-55-6", "fema_number": "2785", "fema_flavor_profile": "Fragrant, Fruit, Green, Hot Milk", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3", "volume3d": "130.1", "fooddb_flavor_profile": "soap@herbal@fresh@fishy@hot milk@earthy@sweet@soapy@weedy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003308", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "soap@herbal@fresh@fishy@hot milk@earthy@sweet@soapy@weedy@green"}, {"pubchem_id": 7714, "iupac_name": "5-heptyloxolan-2-one", "common_name": "Gamma-undecalactone", "smile": "CCCCCCCC1CCC(=O)O1", "molecular_weight": 184.279, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 154.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 184.146, "exact_mass": 184.146, "xlogp": "3.3", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "104-67-6", "fema_number": "3091", "fema_flavor_profile": "Apricot, Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3", "volume3d": "158.7", "fooddb_flavor_profile": "peach@coconut@lactonic@apricot@fatty@creamy@fruity@ketonic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008394", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@lactonic@apricot@fatty@creamy@fruity@ketonic"}, {"pubchem_id": 264, "iupac_name": "butanoic acid", "common_name": "butyric acid", "smile": "CCCC(=O)O", "molecular_weight": 88.106, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 49.5, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 88.052, "exact_mass": 88.052, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "107-92-6@1977-33-9", "fema_number": "2221", "fema_flavor_profile": "Butter, Cheese, Sour", "odor": "unpleasant, rancid odor@penetrating and obnoxious odor", "taste": "butter-fat taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)", "volume3d": "73.1", "fooddb_flavor_profile": "butter@sweat@acetic@sharp@rancid@fruit@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012062", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@sweat@acetic@sharp@rancid@fruit@cheese"}, {"pubchem_id": 5324489, "iupac_name": "(Z)-hex-2-en-1-ol", "common_name": "cis-2-Hexen-1-ol", "smile": "CCCC=CCO", "molecular_weight": 100.161, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 48.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "928-94-9", "fema_number": "3924", "fema_flavor_profile": "Fruit, Green, Green Fruit, Leaf, Wine", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4-", "volume3d": "90.8", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 8093, "iupac_name": "octan-2-one", "common_name": "Octan-2-one", "smile": "CCCCCCC(=O)C", "molecular_weight": 128.215, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 76.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "111-13-7", "fema_number": "2802", "fema_flavor_profile": "Fat, Fragrant, Mold", "odor": "fatty, green cheese aroma@floral, bitter, fruity (unripe apple)@pleasant", "taste": "camphor taste@cheese@bitter", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3", "volume3d": "117.2", "fooddb_flavor_profile": "soap@gasoline@herbal@bitter@earthy@woody@weedy@natural", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "764", "fooddb_id": "FDB003344", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "natural@earthy@gasoline@weedy@herbal@woody@bitter@soap"}, {"pubchem_id": 8103, "iupac_name": "hexan-1-ol", "common_name": "1-Hexanol", "smile": "CCCCCCO", "molecular_weight": 102.177, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 27.4, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 102.104, "exact_mass": 102.104, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "111-27-3@25917-35-5", "fema_number": "2567", "fema_flavor_profile": "Banana, Flower, Grass, Herb", "odor": "characteristic@sweet alcohol@pleasant", "taste": "fatty, fruity@aromatic flavor", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3", "volume3d": "93.4", "fooddb_flavor_profile": "oil@alcoholic@ethereal@resin@fusel@sweet@fruity@flower@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008072", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@alcoholic@ethereal@resin@fusel@sweet@fruity@flower@green"}, {"pubchem_id": 8129, "iupac_name": "heptan-1-ol", "common_name": "1-Heptanol", "smile": "CCCCCCCO", "molecular_weight": 116.204, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 35.4, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 116.12, "exact_mass": 116.12, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "111-70-6@53535-33-4", "fema_number": "2548", "fema_flavor_profile": null, "odor": "fragrant@faint, aromatic, fatty", "taste": "pungent, spicy taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3", "volume3d": "106.4", "fooddb_flavor_profile": "leafy@coconut@herbal@peony@strawberry@chemical@musty@sweet@woody@violet@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008053", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@coconut@herbal@peony@strawberry@chemical@musty@sweet@woody@violet@green"}, {"pubchem_id": 1049, "iupac_name": "pyridine", "common_name": "Pyridine", "smile": "C1=CC=NC=C1", "molecular_weight": 79.102, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 30.9, "topological_polor_surfacearea": 12.9, "monoisotopic_mass": 79.042, "exact_mass": 79.042, "xlogp": "0.7", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "110-86-1@7291-22-7", "fema_number": "2966", "fema_flavor_profile": null, "odor": "sharp, nauseating@burnt, sickening@nauseating fish-like odor.", "taste": "amine taste", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H", "volume3d": "67.7", "fooddb_flavor_profile": "sour@putrid@fishy@rancid@sickening@amine", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014733", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@putrid@fishy@rancid@sickening@amine"}, {"pubchem_id": 8369, "iupac_name": "3-hydroxy-2-methylpyran-4-one", "common_name": "Maltol", "smile": "CC1=C(C(=O)C=CO1)O", "molecular_weight": 126.111, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 0, "complexity": 200.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 126.032, "exact_mass": 126.032, "xlogp": "0.4", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "118-71-8", "fema_number": "2656", "fema_flavor_profile": null, "odor": "fragrant, caramel-like odor@characteristic caramel-butterscotch odor and suggestive of a fruity-strawberry aroma in dilute solution@caramel-like odor, reminiscent of freshly baked cakes", "taste": "taste characteristics at 200.00 ppm: sweet, caramellic, cotton candy with fruity, jammy strawberry nuance", "functional_groups": "carbonyl compound@hydroxy compound@phenol or hydroxyhetarene@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3", "volume3d": "96.0", "fooddb_flavor_profile": "caramel@jam@bread@cotton@sweet@fruity@baked@candy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002712", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@jam@bread@cotton@sweet@fruity@baked@candy"}, {"pubchem_id": 1616260, "iupac_name": "(Z)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one", "common_name": "23726-92-3", "smile": "CC=CC(=O)C1=C(CCCC1(C)C)C", "molecular_weight": 192.302, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 292.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 192.151, "exact_mass": 192.151, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "23726-92-3", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5-", "volume3d": "166.1", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 7802, "iupac_name": "heptan-3-one", "common_name": "3-Heptanone", "smile": "CCCCC(=O)CC", "molecular_weight": 114.188, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 66.8, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 114.104, "exact_mass": 114.104, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-35-4", "fema_number": "2545", "fema_flavor_profile": "Cool", "odor": "green odor@powerful, fruity odor", "taste": "melon, banana flavor", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3", "volume3d": "103.9", "fooddb_flavor_profile": "fatty@powerful@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008058", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@powerful@fruity@green"}, {"pubchem_id": 644104, "iupac_name": "(2S)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one", "common_name": "CID 644104", "smile": "C(C(C1C(=O)C(=C(O1)O)O)O)O", "molecular_weight": 176.124, "hbd_count": 4, "hba_count": 6, "num_rotatablebonds": 2, "complexity": 232.0, "topological_polor_surfacearea": 107.0, "monoisotopic_mass": 176.032, "exact_mass": 176.032, "xlogp": "-1.8", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 2, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": null, "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@heterocyclic compound", "inchi": "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m1/s1", "volume3d": "120.2", "fooddb_flavor_profile": "grassy@very mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001224", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "grassy@very mild"}, {"pubchem_id": 8914, "iupac_name": "nonan-1-ol", "common_name": "1-Nonanol", "smile": "CCCCCCCCCO", "molecular_weight": 144.258, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 52.7, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 144.151, "exact_mass": 144.151, "xlogp": "4.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "143-08-8@28473-21-4", "fema_number": "2789", "fema_flavor_profile": "Fat, Floral, Green, Oil", "odor": "floral odor@odor of citronella oil", "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", "volume3d": "132.5", "fooddb_flavor_profile": "orange@rose@wet@fat@fresh@bitter@fatty@floral@oily@clean@dusty@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "770", "fooddb_id": "FDB003307", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@dusty@rose@fat@floral@green@clean@wet@orange@fresh@bitter@oily"}, {"pubchem_id": 643139, "iupac_name": "(E)-hex-3-enal", "common_name": "3-Hexenal", "smile": "CCC=CCC=O", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 64.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "69112-21-6@4440-65-7", "fema_number": "3923", "fema_flavor_profile": "Grass, Green, Green Leaf", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+", "volume3d": "89.1", "fooddb_flavor_profile": "leafy@apple@stem@tomato@melon@fruity@natural@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008084", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@apple@stem@tomato@melon@fruity@natural@green"}, {"pubchem_id": 17100, "iupac_name": "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol", "common_name": "alpha-TERPINEOL", "smile": "CC1=CCC(CC1)C(C)(C)O", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 168.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "8000-41-7@10482-56-1@2438-12-2@98-55-5", "fema_number": "3045", "fema_flavor_profile": "Anise, Fresh, Mint, Oil", "odor": "floral, lilac", "taste": "lime (distilled)@peach, floral (lilac) flavor@sweet, lime taste", "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3", "volume3d": "132.2", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 7895, "iupac_name": "pentan-2-one", "common_name": "2-Pentanone", "smile": "CCCC(=O)C", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 47.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "107-87-9", "fema_number": "2842", "fema_flavor_profile": "Fruit, Pungent", "odor": "characteristic acetone-like odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3", "volume3d": "78.3", "fooddb_flavor_profile": "potato@alcohol@ether@ethereal@wine@banana@fishy@fruit@sweet@woody@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012547", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "potato@alcohol@ether@ethereal@wine@banana@fishy@fruit@sweet@woody@fruity"}, {"pubchem_id": 18698, "iupac_name": "6-butyloxan-2-one", "common_name": "Delta-Nonalactone", "smile": "CCCCC1CCCC(=O)O1", "molecular_weight": 156.225, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 132.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 156.115, "exact_mass": 156.115, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "3301-94-8", "fema_number": "3356", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3", "volume3d": "131.0", "fooddb_flavor_profile": "coconut@coumarin@milky@creamy@sweet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008107", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@coumarin@milky@creamy@sweet"}, {"pubchem_id": 12813, "iupac_name": "5-hexyloxolan-2-one", "common_name": "gamma-Decalactone", "smile": "CCCCCCC1CCC(=O)O1", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 143.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "706-14-9", "fema_number": "2360", "fema_flavor_profile": "Fat, Fruit, Lactone, Peach", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3", "volume3d": "145.7", "fooddb_flavor_profile": "peach@coconut@caramel@fat@waxy@fresh@oily@fatty@sweet@fruity@strong@buttery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB018947", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@caramel@fat@waxy@fresh@oily@fatty@sweet@fruity@strong@buttery"}, {"pubchem_id": 12327, "iupac_name": "ethyl undecanoate", "common_name": "Ethyl Undecanoate", "smile": "CCCCCCCCCCC(=O)OCC", "molecular_weight": 214.349, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 11, "complexity": 144.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 214.193, "exact_mass": 214.193, "xlogp": "5.1", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "627-90-7", "fema_number": "3492", "fema_flavor_profile": "Coconut, Cognac", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3", "volume3d": "190.8", "fooddb_flavor_profile": "coconut@waxy@fatty@soapy@cognac", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000701", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@waxy@fatty@soapy@cognac"}, {"pubchem_id": 243, "iupac_name": "benzoic acid", "common_name": "benzoic acid", "smile": "C1=CC=C(C=C1)C(=O)O", "molecular_weight": 122.123, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 104.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 122.037, "exact_mass": 122.037, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "117500-35-3@65-85-0", "fema_number": "2131", "fema_flavor_profile": "Pungent, Sour", "odor": "odorless or with a slight benzaldehyde odor@faint, pleasant odor", "taste": "almost tasteless /benzoic acid usp/@bitter taste@taste detection 8.5x10+1 ppm /media and purity not specified/", "functional_groups": "carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)", "volume3d": "98.2", "fooddb_flavor_profile": "balsam@urine@faint", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008739", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "balsam@urine@faint"}, {"pubchem_id": 6184, "iupac_name": "hexanal", "common_name": "Hexanal", "smile": "CCCCCC=O", "molecular_weight": 100.161, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 41.4, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "66-25-1", "fema_number": "2557", "fema_flavor_profile": "Apple, Fat, Fresh, Green, Oil", "odor": "characteristic fruity odor (on dilution)@strong, green grass odor@sharp, aldehyde odor", "taste": "characeteristic fruity taste (on dilution)@green, woody, vegetative, apple, grassy, citrus and orange with a fresh lingering aftertaste", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3", "volume3d": "91.4", "fooddb_flavor_profile": "leafy@grass@sweaty@tallow@fat@fresh@fatty@fruity@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008068", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@grass@sweaty@tallow@fat@fresh@fatty@fruity@aldehydic@green"}, {"pubchem_id": 11520, "iupac_name": "heptan-3-ol", "common_name": "3-Heptanol", "smile": "CCCCC(CC)O", "molecular_weight": 116.204, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 43.7, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 116.12, "exact_mass": 116.12, "xlogp": "2.2", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "40617-58-1@589-82-2", "fema_number": "3547", "fema_flavor_profile": "Herb", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3", "volume3d": "105.7", "fooddb_flavor_profile": "bitter@powerful@herbal@herb", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "730", "fooddb_id": "FDB008056", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "herbal@powerful@bitter@herb"}, {"pubchem_id": 957, "iupac_name": "octan-1-ol", "common_name": "1-octanol", "smile": "CCCCCCCCO", "molecular_weight": 130.231, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 43.8, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 130.136, "exact_mass": 130.136, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "220713-26-8@67700-96-3@111-87-5@68603-15-6", "fema_number": "2800", "fema_flavor_profile": "Bitter Almond, Burnt Matches, Fat, Floral", "odor": "fresh orange rose odor@penetrating aromatic odor", "taste": "oily, sweet, slightly herbaceous taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", "volume3d": "119.3", "fooddb_flavor_profile": "burnt@orange@rose@waxy@chemical@metal@aldehydic@mushroom@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012583", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "burnt@orange@rose@waxy@chemical@metal@aldehydic@mushroom@green"}, {"pubchem_id": 12756, "iupac_name": "5-ethyloxolan-2-one", "common_name": "gamma-Caprolactone", "smile": "CCC1CCC(=O)O1", "molecular_weight": 114.144, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 98.7, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 114.068, "exact_mass": 114.068, "xlogp": "0.7", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "695-06-7", "fema_number": "2556", "fema_flavor_profile": "Onion", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3", "volume3d": "93.8", "fooddb_flavor_profile": "coconut@tobacco@coumarin@herbal@sweet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008075", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@tobacco@coumarin@herbal@sweet"}, {"pubchem_id": 61204, "iupac_name": "6-hexyloxan-2-one", "common_name": "delta-Undecalactone", "smile": "CCCCCCC1CCCC(=O)O1", "molecular_weight": 184.279, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 154.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 184.146, "exact_mass": 184.146, "xlogp": "3.1", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "710-04-3", "fema_number": "3294", "fema_flavor_profile": "Peach", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3", "volume3d": "156.9", "fooddb_flavor_profile": "peach@coconut@waxy@fatty@creamy@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015726", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@waxy@fatty@creamy@fruity"}, {"pubchem_id": 8094, "iupac_name": "heptanoic acid", "common_name": "Heptanoic Acid", "smile": "CCCCCCC(=O)O", "molecular_weight": 130.187, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 79.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "111-14-8", "fema_number": "3348", "fema_flavor_profile": "Apricot, Floral, Sour", "odor": "disagreeable, rancid odor@faint tallow-like odor when spectroscopically pure.", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)", "volume3d": "112.3", "fooddb_flavor_profile": "sour@cheesy@sweat@rancid@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008051", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@cheesy@sweat@rancid@cheese"}, {"pubchem_id": 460, "iupac_name": "2-methoxyphenol", "common_name": "guaiacol", "smile": "COC1=CC=CC=C1O", "molecular_weight": 124.139, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 83.0, "topological_polor_surfacearea": 29.5, "monoisotopic_mass": 124.052, "exact_mass": 124.052, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "8021-39-4@26638-03-9@90-05-1@8001-58-9", "fema_number": "2532", "fema_flavor_profile": "Burnt, Phenol, Wood", "odor": "aromatic odor@characteristic sweet odor, slightly phenolic", "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3", "volume3d": "100.0", "fooddb_flavor_profile": "spice@vanilla@smoky@sweet@woody@phenolic@medicine@medicinal@smoke", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011885", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "spice@vanilla@smoky@sweet@woody@phenolic@medicine@medicinal@smoke"}, {"pubchem_id": 11005, "iupac_name": "tetradecanoic acid", "common_name": "Tetradecanoic acid", "smile": "CCCCCCCCCCCCCC(=O)O", "molecular_weight": 228.376, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 12, "complexity": 155.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 228.209, "exact_mass": 228.209, "xlogp": "5.3", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "544-63-8", "fema_number": "2764", "fema_flavor_profile": "Burnt, Cheese, Harsh, Oil", "odor": "the odor should be faint with no rancidity.", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)", "volume3d": "203.4", "fooddb_flavor_profile": "fatty@soapy@waxy@coconut", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002890", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@soapy@waxy@coconut"}, {"pubchem_id": 1183, "iupac_name": "4-hydroxy-3-methoxybenzaldehyde", "common_name": "vanillin", "smile": "COC1=C(C=CC(=C1)C=O)O", "molecular_weight": 152.149, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 135.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 152.047, "exact_mass": 152.047, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "121-33-5@121-33-5, 84650-63-5", "fema_number": "3107", "fema_flavor_profile": "Vanilla", "odor": "sweetish smell@pleasant aromatic vanilla odor", "taste": "pleasant vanilla taste", "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3", "volume3d": "118.8", "fooddb_flavor_profile": "vanilla@chocolate@sweet@creamy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000838", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "vanilla@chocolate@sweet@creamy"}, {"pubchem_id": 11747, "iupac_name": "pentane-2,3-dione", "common_name": "2,3-Pentanedione", "smile": "CCC(=O)C(=O)C", "molecular_weight": 100.117, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 94.3, "topological_polor_surfacearea": 34.1, "monoisotopic_mass": 100.052, "exact_mass": 100.052, "xlogp": "0.1", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "600-14-6", "fema_number": "2841", "fema_flavor_profile": null, "odor": "somewhat sweet odor similar to quinone ... detection: 20 ppb. aroma characteristics at 1.0%: buttery diacytl-like, fermented dairy and creamy, popcorn buttery", "taste": "penetrating buttery taste on dilution...taste characteristics at 1 to 5 ppm: sweet buttery, creamy, cheesy, slightly toasted dairy, with a rich baked goods nuance and good mouth feel", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3", "volume3d": "83.9", "fooddb_flavor_profile": "butter@cream@caramel@sweet@pungent@creamy@nutty@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008229", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@cream@caramel@sweet@pungent@creamy@nutty@cheese"}, {"pubchem_id": 62484, "iupac_name": "3-hydroxypentan-2-one", "common_name": "3-Hydroxy-2-Pentanone", "smile": "CCC(C(=O)C)O", "molecular_weight": 102.133, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 68.5, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "3142-66-3", "fema_number": "3550", "fema_flavor_profile": "Herb, Truffle", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3", "volume3d": "85.5", "fooddb_flavor_profile": "truffle@herbal@herb", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008110", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "truffle@herbal@herb"}, {"pubchem_id": 996, "iupac_name": "phenol", "common_name": "phenol", "smile": "C1=CC=C(C=C1)O", "molecular_weight": 94.113, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 46.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 94.042, "exact_mass": 94.042, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "63496-48-0@61788-41-8@73607-76-8@65996-83-0@108-95-2@84650-60-2@27073-41-2@68071-29-4", "fema_number": "3223", "fema_flavor_profile": null, "odor": "distinct aromatic, somewhat sickening sweet and acrid odor, discernable at 0.5 to 5 ppm@sweet, tarry odor@somewhat sickeningly sweet and acrid", "taste": "sharp, burning taste@when in very weak solution it has a sweetish taste.", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", "volume3d": "79.5", "fooddb_flavor_profile": "phenol@plastic@rubber@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000893", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "phenol@plastic@rubber@phenolic"}, {"pubchem_id": 15394, "iupac_name": "pent-1-en-3-one", "common_name": "Ethyl Vinyl Ketone", "smile": "CCC(=O)C=C", "molecular_weight": 84.118, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 64.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 84.058, "exact_mass": 84.058, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1629-58-9", "fema_number": "3382", "fema_flavor_profile": "Fish, Green, Mustard, Pungent", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3", "volume3d": "76.1", "fooddb_flavor_profile": "peppery@mustard@garlic@onion@fish@pungent", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008243", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peppery@mustard@garlic@onion@fish@pungent"}, {"pubchem_id": 636687, "iupac_name": "(2E,6E)-nona-2,6-dienal", "common_name": "2,6-Nonadienal", "smile": "CCC=CCCC=CC=O", "molecular_weight": 138.21, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 123.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 138.104, "exact_mass": 138.104, "xlogp": "2.2", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "26370-28-5@17587-33-6", "fema_number": "3766", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3+,8-7+", "volume3d": "126.1", "fooddb_flavor_profile": "citrus@fresh@green@melon@cucumber", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003301", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@fresh@green@melon@cucumber"}, {"pubchem_id": 8186, "iupac_name": "undecanal", "common_name": "Undecanal", "smile": "CCCCCCCCCCC=O", "molecular_weight": 170.296, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 9, "complexity": 89.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 170.167, "exact_mass": 170.167, "xlogp": "4.3", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-44-7", "fema_number": "3092", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3", "volume3d": "156.1", "fooddb_flavor_profile": "oil@laundry@citrus@waxy@fresh@floral@fatty@sweet@pungent@aldehydic@soapy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002916", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@laundry@citrus@waxy@fresh@floral@fatty@sweet@pungent@aldehydic@soapy@green"}, {"pubchem_id": 8091, "iupac_name": "methyl octanoate", "common_name": "Methyl octanoate", "smile": "CCCCCCCC(=O)OC", "molecular_weight": 158.241, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 99.7, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 158.131, "exact_mass": 158.131, "xlogp": "3.6", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "111-11-5", "fema_number": "2728", "fema_flavor_profile": "Fruit, Orange, Wax, Wine", "odor": "powerful, winey, fruity, and orange-like odor", "taste": "oily, somewhat orange taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3", "volume3d": "138.7", "fooddb_flavor_profile": "orange@vegetable@herbal@waxy@sweet@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003337", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "orange@vegetable@herbal@waxy@sweet@aldehydic@green"}, {"pubchem_id": 8892, "iupac_name": "hexanoic acid", "common_name": "Hexanoic Acid", "smile": "CCCCCC(=O)O", "molecular_weight": 116.16, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 68.9, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "70248-25-8@68603-84-9@142-62-1", "fema_number": "2559", "fema_flavor_profile": "Cheese, Oil, Pungent, Sour", "odor": "characteristic goat-like odor", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)", "volume3d": "99.3", "fooddb_flavor_profile": "fatty@sour@sweat@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013897", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@sour@sweat@cheese"}, {"pubchem_id": 1068, "iupac_name": "methylsulfanylmethane", "common_name": "dimethyl sulfide", "smile": "CSC", "molecular_weight": 62.13, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 2.8, "topological_polor_surfacearea": 25.3, "monoisotopic_mass": 62.019, "exact_mass": 62.019, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 3, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "31533-72-9@75-18-3", "fema_number": "2746", "fema_flavor_profile": "Cabbage, Organic, Sulfur, Wet Earth", "odor": "unpleasant odor of wild radish, cabbage-like", "taste": "characteristic flavor", "functional_groups": "thioether", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3", "volume3d": "53.0", "fooddb_flavor_profile": "sulfur@sulfurous@cabbage@onion@gasoline@vegetable@sulfury@sweet corn@tomato@radish@wild@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003591", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@sulfurous@cabbage@onion@gasoline@vegetable@sulfury@sweet corn@tomato@radish@wild@green"}, {"pubchem_id": 7797, "iupac_name": "ethyl heptanoate", "common_name": "Ethyl Heptanoate", "smile": "CCCCCCC(=O)OCC", "molecular_weight": 158.241, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 99.7, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 158.131, "exact_mass": 158.131, "xlogp": "2.9", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-30-9", "fema_number": "2437", "fema_flavor_profile": "Brandy, Fruit, Wine", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3", "volume3d": "138.4", "fooddb_flavor_profile": "pineapple@wine@fruit@plum@fruity@melon@rum@cognac", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008200", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@wine@fruit@plum@fruity@melon@rum@cognac"}, {"pubchem_id": 247, "iupac_name": "2-(trimethylazaniumyl)acetate", "common_name": "betaine", "smile": "C[N+](C)(C)CC(=O)[O-]", "molecular_weight": 117.148, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 87.6, "topological_polor_surfacearea": 40.1, "monoisotopic_mass": 117.079, "exact_mass": 117.079, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "107-43-7@590-46-5", "fema_number": "4223", "fema_flavor_profile": "Savory, Umami", "odor": null, "taste": "sweet", "functional_groups": "cation@anion@quaternary ammonium salt@carboxylic acid derivative@carboxylic acid salt", "inchi": "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3", "volume3d": "97.0", "fooddb_flavor_profile": "bland", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB009020", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bland"}, {"pubchem_id": 8175, "iupac_name": "decanal", "common_name": "Decanal", "smile": "CCCCCCCCCC=O", "molecular_weight": 156.269, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 8, "complexity": 78.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 156.151, "exact_mass": 156.151, "xlogp": "3.8", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-31-2@112-81-2", "fema_number": "2362", "fema_flavor_profile": "Floral, Fried, Orange Peel, Penetrating, Tallow", "odor": "floral-fatty odor@citrus odor@similar to that of an orange peel@penetrating, sweet, waxy, floral, citrus, pronounced fatty odor that develops a floral character on dilution", "taste": "fatty, citrus-like odor@sharp, orange flavor", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3", "volume3d": "143.3", "fooddb_flavor_profile": "citrus@soap@orange peel@tallow@waxy@floral@sweet@aldehydic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012768", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@soap@orange peel@tallow@waxy@floral@sweet@aldehydic"}, {"pubchem_id": 7654, "iupac_name": "2-phenylethyl acetate", "common_name": "Phenethyl acetate", "smile": "CC(=O)OCCC1=CC=CC=C1", "molecular_weight": 164.204, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 137.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 164.084, "exact_mass": 164.084, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "103-45-7", "fema_number": "2857", "fema_flavor_profile": "Flower, Honey, Rose", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "volume3d": "136.9", "fooddb_flavor_profile": "tobacco@rose@floral@sweet@honey@fruity@tropical", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012153", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tobacco@rose@floral@sweet@honey@fruity@tropical"}, {"pubchem_id": 6998, "iupac_name": "2-hydroxybenzaldehyde", "common_name": "Salicylaldehyde", "smile": "C1=CC=C(C(=C1)C=O)O", "molecular_weight": 122.123, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 101.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 122.037, "exact_mass": 122.037, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "90-02-8@28777-87-9", "fema_number": "3004", "fema_flavor_profile": "Almond, Phenol, Pungent, Spice", "odor": "bitter almond-like odor@pungent, irritating odor similar to benzenaldehyde, acetophenone, & nitrobenzene, but with phenolic notes@phenolic odor", "taste": "nut-like, coumarin flavor at low levels@burning taste@spicy, nut taste", "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H", "volume3d": "97.9", "fooddb_flavor_profile": "cooling@medical@wintergreen@spicy@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012456", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cooling@medical@wintergreen@spicy@cinnamon"}, {"pubchem_id": 2879, "iupac_name": "4-methylphenol", "common_name": "P-Cresol", "smile": "CC1=CC=C(C=C1)O", "molecular_weight": 108.14, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 62.8, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 108.058, "exact_mass": 108.058, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-44-5@1319-77-3", "fema_number": "2337", "fema_flavor_profile": "Pungent, Stable", "odor": "phenolic odor@sweet, tarry odor", "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3", "volume3d": "92.6", "fooddb_flavor_profile": "smoke@animal@narcissus@phenol@mimosa@medicine@medicinal@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008789", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "smoke@animal@narcissus@phenol@mimosa@medicine@medicinal@phenolic"}, {"pubchem_id": 6561, "iupac_name": "2-methylpropanal", "common_name": "Isobutyraldehyde", "smile": "CC(C)C=O", "molecular_weight": 72.107, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 30.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 72.058, "exact_mass": 72.058, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "78-84-2", "fema_number": "2220", "fema_flavor_profile": "Burnt, Caramel, Cocoa, Green, Malt", "odor": "extremely sharp@pungent odor", "taste": "fruity taste", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3", "volume3d": "65.1", "fooddb_flavor_profile": "malt@fresh@floral@pungent@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003271", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "malt@fresh@floral@pungent@aldehydic@green"}, {"pubchem_id": 7800, "iupac_name": "ethyl dodecanoate", "common_name": "Ethyl dodecanoate", "smile": "CCCCCCCCCCCC(=O)OCC", "molecular_weight": 228.376, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 12, "complexity": 155.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 228.209, "exact_mass": 228.209, "xlogp": "5.6", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-33-2", "fema_number": "2441", "fema_flavor_profile": "Floral, Fruit, Leaf", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3", "volume3d": "203.8", "fooddb_flavor_profile": "waxy@floral@sweet@clean@leaf@soapy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011947", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@floral@sweet@clean@leaf@soapy"}, {"pubchem_id": 643941, "iupac_name": "(Z)-hex-3-enal", "common_name": "cis-3-Hexenal", "smile": "CCC=CCC=O", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 64.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6789-80-6", "fema_number": "2561", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-", "volume3d": "88.5", "fooddb_flavor_profile": "apple@fatty@fruity@leaf@grassy@weedy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008085", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@fatty@fruity@leaf@grassy@weedy@green"}, {"pubchem_id": 5281168, "iupac_name": "(E)-hex-2-enal", "common_name": "trans-2-Hexenal", "smile": "CCCC=CC=O", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 64.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6728-26-3@505-57-7", "fema_number": "2560", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+", "volume3d": "89.6", "fooddb_flavor_profile": "leafy@apple@cheesy@vegetable@fat@banana@rancid@fatty@sweet@plum@fruity@aldehydic@almond@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008081", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@apple@cheesy@vegetable@fat@banana@rancid@fatty@sweet@plum@fruity@aldehydic@almond@green"}, {"pubchem_id": 22386, "iupac_name": "pentan-2-ol", "common_name": "2-Pentanol", "smile": "CCCC(C)O", "molecular_weight": 88.15, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 27.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 88.089, "exact_mass": 88.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6032-29-7@26635-63-2@51000-78-3@26184-62-3@50858-14-5", "fema_number": "3316", "fema_flavor_profile": "Fusel Oil, Green", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3", "volume3d": "80.1", "fooddb_flavor_profile": "oil@fermented@mild@fusel@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008231", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@fermented@mild@fusel@green"}, {"pubchem_id": 8193, "iupac_name": "dodecan-1-ol", "common_name": "1-Dodecanol", "smile": "CCCCCCCCCCCCO", "molecular_weight": 186.339, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 10, "complexity": 81.2, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 186.198, "exact_mass": 186.198, "xlogp": "5.1", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "68551-07-5@112-53-8@27342-88-7@75782-86-4", "fema_number": "2617", "fema_flavor_profile": null, "odor": "characteristic fatty odor@unpleasant at high concn but delicate & floral on dilution@fatty repulsive odor", "taste": "fatty, waxy flavor", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3", "volume3d": "171.6", "fooddb_flavor_profile": "coconut@wax@fat@waxy@fatty@earthy@honey@soapy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012483", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@wax@fat@waxy@fatty@earthy@honey@soapy"}, {"pubchem_id": 8063, "iupac_name": "pentanal", "common_name": "Pentanal", "smile": "CCCCC=O", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 32.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "27154-67-2@110-62-3", "fema_number": "3098", "fema_flavor_profile": "Almond, Bitter, Malt, Oil, Pungent", "odor": "powerful, acrid, pungent odor@strong, acrid, pungent odor", "taste": "warm, slightly fruity, & nut-like at low levels@pleasant, chocolate aroma & taste@... it has sharp, penetrating flavor", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3", "volume3d": "78.3", "fooddb_flavor_profile": "bready@fermented@berry@malt@pungent@fruity@nutty@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003228", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bready@fermented@berry@malt@pungent@fruity@nutty@almond"}, {"pubchem_id": 8452, "iupac_name": "cyclopentanone", "common_name": "Cyclopentanone", "smile": "C1CCC(=O)C1", "molecular_weight": 84.118, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 58.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 84.058, "exact_mass": 84.058, "xlogp": "0.4", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "120-92-3", "fema_number": "3910", "fema_flavor_profile": "Mint, Cool", "odor": "distinctive ethereal odor, somewhat like peppermint", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2", "volume3d": "72.7", "fooddb_flavor_profile": "minty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003481", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "minty"}, {"pubchem_id": 9862, "iupac_name": "6-methylhept-5-en-2-one", "common_name": "6-Methyl-5-Hepten-2-One", "smile": "CC(=CCCC(=O)C)C", "molecular_weight": 126.199, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 119.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 126.104, "exact_mass": 126.104, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "110-93-0@409-02-9", "fema_number": "2707", "fema_flavor_profile": "Citrus, Mushroom, Pepper, Rubber, Strawberry", "odor": "powerful, fatty, green, citrus odor", "taste": "fruity taste", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3", "volume3d": "114.9", "fooddb_flavor_profile": "rubber@hazelnut@citrus@apple@lemongrass@pepper@bitter@musty@nutty@mushroom@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "773", "fooddb_id": "FDB004977", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pepper@apple@mushroom@citrus@musty@rubber@nutty@green@hazelnut@bitter@lemongrass"}, {"pubchem_id": 31252, "iupac_name": "2,5-dimethylpyrazine", "common_name": "2,5-Dimethylpyrazine", "smile": "CC1=CN=C(C=N1)C", "molecular_weight": 108.144, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 62.9, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 108.069, "exact_mass": 108.069, "xlogp": "0.6", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "123-32-0", "fema_number": "3272", "fema_flavor_profile": "Cocoa, Roast Beef, Roasted Nut", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3", "volume3d": "90.1", "fooddb_flavor_profile": "roast beef@roasted nuts@grass@medical@cocoa@woody@medicine@roasted nut@medicinal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013954", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "roast beef@roasted nuts@grass@medical@cocoa@woody@medicine@roasted nut@medicinal"}, {"pubchem_id": 8180, "iupac_name": "undecanoic acid", "common_name": "Undecanoic Acid", "smile": "CCCCCCCCCCC(=O)O", "molecular_weight": 186.295, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 9, "complexity": 121.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 186.162, "exact_mass": 186.162, "xlogp": "3.7", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-37-8", "fema_number": "3245", "fema_flavor_profile": "Oil", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)", "volume3d": "164.3", "fooddb_flavor_profile": "oil@coconut@waxy@fatty@creamy@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000700", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@coconut@waxy@fatty@creamy@cheese"}, {"pubchem_id": 12180, "iupac_name": "methyl butanoate", "common_name": "Methyl butyrate", "smile": "CCCC(=O)OC", "molecular_weight": 102.133, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 59.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "623-42-7", "fema_number": "2693", "fema_flavor_profile": "Apple, Banana, Cheese, Ester, Floral", "odor": "apple-like odor", "taste": "apple-like, sweet taste@not very powerful@below 100 ppm may have banana-pineapple flavor", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3", "volume3d": "86.8", "fooddb_flavor_profile": "apple@pineapple@ether@banana@fruit@sweet@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012084", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@pineapple@ether@banana@fruit@sweet@fruity"}, {"pubchem_id": 31291, "iupac_name": "tetradecanal", "common_name": "Tetradecanal", "smile": "CCCCCCCCCCCCCC=O", "molecular_weight": 212.377, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 12, "complexity": 121.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 212.214, "exact_mass": 212.214, "xlogp": "6.0", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "124-25-4", "fema_number": "2763", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3", "volume3d": "195.5", "fooddb_flavor_profile": "citrus peel@incense@amber@wax@waxy@fatty@musk@flower@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012621", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus peel@incense@amber@wax@waxy@fatty@musk@flower@dry"}, {"pubchem_id": 8051, "iupac_name": "heptan-2-one", "common_name": "2-Heptanone", "smile": "CCCCCC(=O)C", "molecular_weight": 114.188, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 66.8, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 114.104, "exact_mass": 114.104, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "29299-43-2@110-43-0", "fema_number": "2544", "fema_flavor_profile": "Blue Cheese, Fruit, Green, Nut, Spice", "odor": "penetrating fruity odor@characteristic banana, slightly spicy odor@banana-like fruity odor", "taste": "pear-like flavor", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3", "volume3d": "104.2", "fooddb_flavor_profile": "coconut@soap@herbal@sweet@woody@fruity@spicy@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008055", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@soap@herbal@sweet@woody@fruity@spicy@cinnamon"}, {"pubchem_id": 6054, "iupac_name": "2-phenylethanol", "common_name": "2-Phenylethanol", "smile": "C1=CC=C(C=C1)CCO", "molecular_weight": 122.167, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 65.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 122.073, "exact_mass": 122.073, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1321-27-3@60-12-8", "fema_number": "2858", "fema_flavor_profile": "Fruit, Honey, Lilac, Rose, Wine", "odor": "characteristic rose-like odor@pure pea has an extremely mild roselike odor. >@99% pure vary in odor because of the impurities present.", "taste": "initially slightly bitter taste then sweet & reminiscent of peach@sharp burning taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol@aromatic compound", "inchi": "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "volume3d": "104.6", "fooddb_flavor_profile": "spice@rose@lilac@rose dried@rose flower@bitter@floral@rose water@honey", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "750", "fooddb_id": "FDB012152", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lilac@rose@rose water@honey@rose flower@floral@spice@bitter@rose dried"}, {"pubchem_id": 246728, "iupac_name": "octan-3-one", "common_name": "3-Octanone", "smile": "CCCCCC(=O)CC", "molecular_weight": 128.215, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 76.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-68-3@541-85-5", "fema_number": "2803", "fema_flavor_profile": "Butter, Herb, Mold", "odor": "mild fruity odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3", "volume3d": "117.0", "fooddb_flavor_profile": "butter@herbal@resin@fresh@mushroom@sweet@lavender@herb", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003345", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@herbal@resin@fresh@mushroom@sweet@lavender@herb"}, {"pubchem_id": 454, "iupac_name": "octanal", "common_name": "Octanal", "smile": "CCCCCCCC=O", "molecular_weight": 128.215, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 59.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "124-13-0", "fema_number": null, "fema_flavor_profile": null, "odor": "strong, fruity odor", "taste": "characteristic pungent, fatty flavor", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3", "volume3d": "117.3", "fooddb_flavor_profile": "lemon@citrus@soap@orange peel@fat@waxy@fatty@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003339", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@soap@orange peel@fat@waxy@fatty@aldehydic@green"}, {"pubchem_id": 6202, "iupac_name": "2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride", "common_name": "Thiamine Hydrochloride", "smile": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]", "molecular_weight": 337.263, "hbd_count": 3, "hba_count": 6, "num_rotatablebonds": 4, "complexity": 269.0, "topological_polor_surfacearea": 104.0, "monoisotopic_mass": 336.058, "exact_mass": 336.058, "xlogp": null, "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 3, "cas_id": "67-03-8@70-16-6", "fema_number": "3322", "fema_flavor_profile": null, "odor": "slight, characteristic", "taste": null, "functional_groups": "cation@anion@hydroxy compound@alcohol@primary alcohol@amine@primary amine@primary aromatic amine@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1", "volume3d": null, "fooddb_flavor_profile": "sour@bitter@mild", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "520", "fooddb_id": "FDB008416", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mild@sour@bitter"}, {"pubchem_id": 31289, "iupac_name": "nonanal", "common_name": "Nonanal", "smile": "CCCCCCCCC=O", "molecular_weight": 142.242, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 69.1, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 142.136, "exact_mass": 142.136, "xlogp": "3.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "124-19-6", "fema_number": "2782", "fema_flavor_profile": "Fat, Floral, Green, Lemon", "odor": "orange-rose odor@floral, waxy, green", "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3", "volume3d": "130.4", "fooddb_flavor_profile": "citrus@lime@orange peel@rose@fat@green@fishy@waxy@fresh@fatty@peely@aldehydic@orris@grapefruit", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003303", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@lime@orange peel@rose@fat@green@fishy@waxy@fresh@fatty@peely@aldehydic@orris@grapefruit"}, {"pubchem_id": 7720, "iupac_name": "2-ethylhexan-1-ol", "common_name": "2-Ethylhexan-1-ol", "smile": "CCCCC(CC)CO", "molecular_weight": 130.231, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 52.5, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 130.136, "exact_mass": 130.136, "xlogp": "3.1", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "104-76-7@91994-92-2", "fema_number": "3151", "fema_flavor_profile": "Green, Rose", "odor": "mild, oily, sweet, slightly floral odor reminiscent of rose@intense and unpleasant", "taste": "sweet, fatty-floral taste with fruital note@intense and unpleasant", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3", "volume3d": "118.4", "fooddb_flavor_profile": "citrus@rose@fresh@floral@oily@sweet@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003255", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@rose@fresh@floral@oily@sweet@green"}, {"pubchem_id": 8184, "iupac_name": "undecan-1-ol", "common_name": "1-Undecanol", "smile": "CCCCCCCCCCCO", "molecular_weight": 172.312, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 9, "complexity": 71.4, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 172.183, "exact_mass": 172.183, "xlogp": "4.6", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "30207-98-8@143819-62-9@112-42-5", "fema_number": "3097", "fema_flavor_profile": "Mandarin", "odor": "citrus", "taste": "fatty flavor@citrus", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3", "volume3d": "158.6", "fooddb_flavor_profile": "citrus@clean clothes@rose@waxy@fresh@mandarin@floral@soapy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002917", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@clean clothes@rose@waxy@fresh@mandarin@floral@soapy"}, {"pubchem_id": 179, "iupac_name": "3-hydroxybutan-2-one", "common_name": "acetoin", "smile": "CC(C(=O)C)O", "molecular_weight": 88.106, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 58.6, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 88.052, "exact_mass": 88.052, "xlogp": "-0.3", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "513-86-0", "fema_number": "2008", "fema_flavor_profile": "Butter, Creamy, Green Pepper", "odor": "buttery odor@bland, woody, yogurt odor", "taste": "fatty creamy tub\" butter taste\"", "functional_groups": "carbonyl compound@ketone@hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3", "volume3d": "73.0", "fooddb_flavor_profile": "butter@cream@milky@fatty@creamy@sweet@dairy@buttery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011799", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@cream@milky@fatty@creamy@sweet@dairy@buttery"}, {"pubchem_id": 7165, "iupac_name": "ethyl benzoate", "common_name": "Ethyl Benzoate", "smile": "CCOC(=O)C1=CC=CC=C1", "molecular_weight": 150.177, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 126.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 150.068, "exact_mass": 150.068, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "70750-03-7@93-89-0@70750-02-6@70750-04-8", "fema_number": "2422", "fema_flavor_profile": "Camomile, Celery, Fat, Flower, Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3", "volume3d": "124.5", "fooddb_flavor_profile": "strawberry@anise@plum@camomile@banana@balsam@raspberry@wintergreen@fruit@cranberry@celery@dry@berry@grape@bitter@musty@sweet@fruity@cherry@minty@flower", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "684", "fooddb_id": "FDB012197", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "dry@celery@wintergreen@grape@cherry@fruity@sweet@plum@anise@musty@camomile@balsam@strawberry@fruit@minty@berry@cranberry@raspberry@bitter@banana@flower"}, {"pubchem_id": 5362814, "iupac_name": "(Z)-hept-4-enal", "common_name": "cis-4-Heptenal", "smile": "CCC=CCCC=O", "molecular_weight": 112.172, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 74.5, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 112.089, "exact_mass": 112.089, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6728-31-0", "fema_number": "3289", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-", "volume3d": "101.7", "fooddb_flavor_profile": "cream@biscuit@milky@oily@fatty@creamy@dairy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008061", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cream@biscuit@milky@oily@fatty@creamy@dairy@green"}, {"pubchem_id": 8174, "iupac_name": "decan-1-ol", "common_name": "1-Decanol", "smile": "CCCCCCCCCCO", "molecular_weight": 158.285, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 8, "complexity": 61.9, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 158.167, "exact_mass": 158.167, "xlogp": "4.6", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "66455-17-2@64641-46-9@36729-58-5@112-30-1@70084-71-8@85566-12-7", "fema_number": "2365", "fema_flavor_profile": "Fat, Oil", "odor": "sweet odor@floral, fruity odor@resemble orange flowers", "taste": "slight, characteristic fatty taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3", "volume3d": "145.3", "fooddb_flavor_profile": "orange@rose@fat@waxy@fatty@floral@sweet@clean@watery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012351", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "orange@rose@fat@waxy@fatty@floral@sweet@clean@watery"}, {"pubchem_id": 4133, "iupac_name": "methyl 2-hydroxybenzoate", "common_name": "methyl salicylate", "smile": "COC(=O)C1=CC=CC=C1O", "molecular_weight": 152.149, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 144.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 152.047, "exact_mass": 152.047, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "119-36-8@68917-75-9@90045-28-6", "fema_number": "2745@3112@3113", "fema_flavor_profile": "Almond, Caramel, Peppermint, Sharp", "odor": "liquid having the characteristic odor of wintergreen", "taste": "liquid having the characteristic taste of wintergreen", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3", "volume3d": "119.0", "fooddb_flavor_profile": "mint@wintergreen@peppermint", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012459", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@wintergreen@peppermint"}, {"pubchem_id": 3893, "iupac_name": "dodecanoic acid", "common_name": "lauric acid", "smile": "CCCCCCCCCCCC(=O)O", "molecular_weight": 200.322, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 10, "complexity": 132.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 200.178, "exact_mass": 200.178, "xlogp": "4.2", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "203714-07-2@8000-62-2@143-07-7@7632-48-6@9054-63-1@8045-27-0", "fema_number": "2614", "fema_flavor_profile": null, "odor": "characteristic, like oil of bay", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)", "volume3d": "177.2", "fooddb_flavor_profile": "coconut@mild@fatty@metal@bay oil", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003010", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@mild@fatty@metal@bay oil"}, {"pubchem_id": 118855872, "iupac_name": "1-hydroxypropan-2-olate;3-oxooctanoic acid", "common_name": "Glycerides, palm-oil mono- and di-, hydrogenated, 3-oxooctanoates", "smile": "CCCCCC(=O)CC(=O)O.CC(CO)[O-]", "molecular_weight": 233.284, "hbd_count": 2, "hba_count": 5, "num_rotatablebonds": 7, "complexity": 161.0, "topological_polor_surfacearea": 97.7, "monoisotopic_mass": 233.139, "exact_mass": 233.139, "xlogp": null, "charge": -1, "heavy_atom_count": 16, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 2, "cas_id": "91052-68-5", "fema_number": "3771", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "anion@carbonyl compound@ketone@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C8H14O3.C3H7O2/c1-2-3-4-5-7(9)6-8(10)11;1-3(5)2-4/h2-6H2,1H3,(H,10,11);3-4H,2H2,1H3/q;-1", "volume3d": null, "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 379, "iupac_name": "octanoic acid", "common_name": "octanoic acid", "smile": "CCCCCCCC(=O)O", "molecular_weight": 144.214, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 89.3, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 144.115, "exact_mass": 144.115, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "124-07-2@68937-74-6", "fema_number": "2799", "fema_flavor_profile": "Cheese, Fat, Grass, Oil", "odor": "faint, fruity-acid odor@unpleasant and irritating odor@slight odor", "taste": "slightly sour taste@slightly unpleasant rancid taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)", "volume3d": "125.3", "fooddb_flavor_profile": "cheesy@sweat@vegetable@waxy@fatty@rancid@oily@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003336", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cheesy@sweat@vegetable@waxy@fatty@rancid@oily@cheese"}, {"pubchem_id": 92043681, "iupac_name": "1-hydroxypropan-2-olate;3-oxododecanoic acid", "common_name": "Glycerides, palm-oil mono- and di-, hydrogenated, 3-oxododecanoates", "smile": "CCCCCCCCCC(=O)CC(=O)O.CC(CO)[O-]", "molecular_weight": 289.392, "hbd_count": 2, "hba_count": 5, "num_rotatablebonds": 11, "complexity": 208.0, "topological_polor_surfacearea": 97.7, "monoisotopic_mass": 289.201, "exact_mass": 289.201, "xlogp": null, "charge": -1, "heavy_atom_count": 20, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 2, "cas_id": "91052-70-9", "fema_number": "3768", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "anion@carbonyl compound@ketone@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C12H22O3.C3H7O2/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;1-3(5)2-4/h2-10H2,1H3,(H,14,15);3-4H,2H2,1H3/q;-1", "volume3d": null, "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 12097, "iupac_name": "5-methylfuran-2-carbaldehyde", "common_name": "5-Methylfurfural", "smile": "CC1=CC=C(O1)C=O", "molecular_weight": 110.112, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 90.5, "topological_polor_surfacearea": 30.2, "monoisotopic_mass": 110.037, "exact_mass": 110.037, "xlogp": "0.7", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "620-02-0", "fema_number": "2702", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3", "volume3d": "89.4", "fooddb_flavor_profile": "caramel@spice@burnt sugar@maple@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010991", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@spice@burnt sugar@maple@almond"}, {"pubchem_id": 1130, "iupac_name": "2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol", "common_name": "thiamine", "smile": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO", "molecular_weight": 265.355, "hbd_count": 2, "hba_count": 5, "num_rotatablebonds": 4, "complexity": 269.0, "topological_polor_surfacearea": 104.0, "monoisotopic_mass": 265.112, "exact_mass": 265.112, "xlogp": "1.0", "charge": 1, "heavy_atom_count": 18, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "59-43-8@70-16-6", "fema_number": null, "fema_flavor_profile": null, "odor": "slight, characteristic", "taste": null, "functional_groups": "cation@hydroxy compound@alcohol@primary alcohol@amine@primary amine@primary aromatic amine@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1", "volume3d": "203.3", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "68", "fooddb_id": "FDB008424", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 61303, "iupac_name": "pentadecan-2-one", "common_name": "2-Pentadecanone", "smile": "CCCCCCCCCCCCCC(=O)C", "molecular_weight": 226.404, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 12, "complexity": 152.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 226.23, "exact_mass": 226.23, "xlogp": "6.3", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2345-28-0", "fema_number": "3724", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3", "volume3d": "208.4", "fooddb_flavor_profile": "jasmin@fresh@celery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003086", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "jasmin@fresh@celery"}, {"pubchem_id": 31260, "iupac_name": "3-methylbutan-1-ol", "common_name": "3-Methyl-1-butanol", "smile": "CC(C)CCO", "molecular_weight": 88.15, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 25.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 88.089, "exact_mass": 88.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6423-06-9@123-51-3@8013-75-0", "fema_number": "2057", "fema_flavor_profile": "Burnt, Cocoa, Floral, Malt", "odor": "characteristic, disagreeable odor@disagreeable odor.", "taste": "pungent, repulsive taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3", "volume3d": "79.5", "fooddb_flavor_profile": "oil@alcoholic@burnt@whiskey@malt@banana@fusel@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008131", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@alcoholic@burnt@whiskey@malt@banana@fusel@fruity"}, {"pubchem_id": 445639, "iupac_name": "(Z)-octadec-9-enoic acid", "common_name": "oleic acid", "smile": "CCCCCCCCC=CCCCCCCCC(=O)O", "molecular_weight": 282.468, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 15, "complexity": 234.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 282.256, "exact_mass": 282.256, "xlogp": "6.5", "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-80-1@112-79-8@90459-84-0@2027-47-6@90459-86-2@68609-92-7@99148-48-8@68412-07-7", "fema_number": "2815", "fema_flavor_profile": "Fat", "odor": "peculiar lard-like odor", "taste": "peculiar lard-like taste", "functional_groups": "carboxylic acid derivative@carboxylic acid@alkene", "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-", "volume3d": "252.5", "fooddb_flavor_profile": "lard@fat@waxy@fatty@fried@faint", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012858", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lard@fat@waxy@fatty@fried@faint"}, {"pubchem_id": 527, "iupac_name": "propanal", "common_name": "Propionaldehyde", "smile": "CCC=O", "molecular_weight": 58.08, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 17.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 58.042, "exact_mass": 58.042, "xlogp": "0.6", "charge": 0, "heavy_atom_count": 4, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "123-38-6", "fema_number": "2923", "fema_flavor_profile": "Floral, Pungent, Solvent", "odor": "suffocating, fruity@characteristic odor similar to acetaldehyde@pungent, unpleasant@choking odor", "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3", "volume3d": "52.4", "fooddb_flavor_profile": "solvent@alcohol@whiskey@wine@earthy@cocoa@pungent@nutty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012083", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@alcohol@whiskey@wine@earthy@cocoa@pungent@nutty"}, {"pubchem_id": 641248, "iupac_name": "(E)-hex-4-en-1-ol", "common_name": "4-Hexen-1-Ol", "smile": "CC=CCCCO", "molecular_weight": 100.161, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 48.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "928-92-7@928-91-6@6126-50-7", "fema_number": "3430", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2+", "volume3d": "91.4", "fooddb_flavor_profile": "vegetable@herbal@tomato@musty@pungent@metallic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008092", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "vegetable@herbal@tomato@musty@pungent@metallic@green"}, {"pubchem_id": 261, "iupac_name": "butanal", "common_name": "butyraldehyde", "smile": "CCCC=O", "molecular_weight": 72.107, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 24.8, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 72.058, "exact_mass": 72.058, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "123-72-8", "fema_number": "2219", "fema_flavor_profile": "Banana, Green, Pungent", "odor": "characteristic, pungent, aldehyde odor", "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3", "volume3d": "65.4", "fooddb_flavor_profile": "bready@chocolate@creamy@pear@vegetable@fatty@earthy@woody@pungent@nutty@wine_like@meaty@spicy@citrus@herbaceous@green@apple@floral@musty@cocoa@fruity@malty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003378", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bready@chocolate@creamy@pear@vegetable@fatty@earthy@woody@pungent@nutty@wine_like@meaty@spicy@citrus@herbaceous@green@apple@floral@musty@cocoa@fruity@malty"}, {"pubchem_id": 2969, "iupac_name": "decanoic acid", "common_name": "Decanoic acid", "smile": "CCCCCCCCCC(=O)O", "molecular_weight": 172.268, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "4.1", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "52627-73-3@334-48-5", "fema_number": "2364", "fema_flavor_profile": "Dust, Fat, Grass", "odor": "rancid odor@unpleasant odor", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)", "volume3d": "151.4", "fooddb_flavor_profile": "sour@citrus@fat@rancid@fatty@unpleasant", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012027", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@citrus@fat@rancid@fatty@unpleasant"}, {"pubchem_id": 12844, "iupac_name": "6-heptyloxan-2-one", "common_name": "Delta-Dodecalactone", "smile": "CCCCCCCC1CCCC(=O)O1", "molecular_weight": 198.306, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 166.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 198.162, "exact_mass": 198.162, "xlogp": "3.6", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "3051-22-7@713-95-1@705-86-2, 713-95-1", "fema_number": "2401", "fema_flavor_profile": "Fruit", "odor": "powerful, fresh-fruit, oily odor", "taste": "creamy taste@at low levels has peach, pear, plum-like flavor", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3", "volume3d": "170.0", "fooddb_flavor_profile": "peach@butter@coconut@fresh@oily@fruit@sweet@creamy@metallic@buttery@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016874", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@butter@coconut@fresh@oily@fruit@sweet@creamy@metallic@buttery@cheese"}, {"pubchem_id": 6736, "iupac_name": "3-methyl-1H-indole", "common_name": "3-Methylindole", "smile": "CC1=CNC2=CC=CC=C12", "molecular_weight": 131.178, "hbd_count": 1, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 122.0, "topological_polor_surfacearea": 15.8, "monoisotopic_mass": 131.073, "exact_mass": 131.073, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "83-34-1", "fema_number": "3019", "fema_flavor_profile": null, "odor": "characteristic fecal odor at high levels, becoming pleasant, sweet, and warm at very low levels@fecal odor", "taste": "warm, over-ripe, fruity flavor below 0.1 ppm", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3", "volume3d": "111.2", "fooddb_flavor_profile": "very strong@mothball@animal@fecal@indole@civet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010993", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "very strong@mothball@animal@fecal@indole@civet"}, {"pubchem_id": 8163, "iupac_name": "undecan-2-one", "common_name": "2-Undecanone", "smile": "CCCCCCCCCC(=O)C", "molecular_weight": 170.296, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 8, "complexity": 108.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 170.167, "exact_mass": 170.167, "xlogp": "4.1", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-12-9", "fema_number": "3093", "fema_flavor_profile": "Fresh, Green, Orange, Rose", "odor": "strong odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3", "volume3d": "156.4", "fooddb_flavor_profile": "orange@waxy@fresh@fatty@floral@iris@creamy@fruity@orris@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011831", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "orange@waxy@fresh@fatty@floral@iris@creamy@fruity@orris@green"}, {"pubchem_id": 5283321, "iupac_name": "(2E,4E)-hepta-2,4-dienal", "common_name": "trans,trans-2,4-Heptadienal", "smile": "CCC=CC=CC=O", "molecular_weight": 110.156, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 101.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 110.073, "exact_mass": 110.073, "xlogp": "1.6", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "4313-03-5@5910-85-0", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+", "volume3d": "100.5", "fooddb_flavor_profile": "hazelnut@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008347", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hazelnut@cinnamon"}, {"pubchem_id": 11622, "iupac_name": "tridecan-2-one", "common_name": "2-Tridecanone", "smile": "CCCCCCCCCCCC(=O)C", "molecular_weight": 198.35, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 10, "complexity": 129.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 198.198, "exact_mass": 198.198, "xlogp": "5.2", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "593-08-8", "fema_number": "3388", "fema_flavor_profile": "Savory", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3", "volume3d": "182.5", "fooddb_flavor_profile": "coconut@herbal@milky@waxy@fatty@earthy@dairy@nutty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012424", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@herbal@milky@waxy@fatty@earthy@dairy@nutty"}, {"pubchem_id": 7519, "iupac_name": "anisole", "common_name": "Anisole", "smile": "COC1=CC=CC=C1", "molecular_weight": 108.14, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 55.4, "topological_polor_surfacearea": 9.2, "monoisotopic_mass": 108.058, "exact_mass": 108.058, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "100-66-3", "fema_number": "2097", "fema_flavor_profile": null, "odor": "sweet anise-like odor@agreeable aromatic odor@spicy-sweet", "taste": "sweet", "functional_groups": "ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3", "volume3d": "92.6", "fooddb_flavor_profile": "butter@ethereal@alcohol@gasoline@anise@cheese@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012090", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@ethereal@alcohol@gasoline@anise@cheese@phenolic"}, {"pubchem_id": 1031, "iupac_name": "propan-1-ol", "common_name": "1-propanol", "smile": "CCCO", "molecular_weight": 60.096, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 7.2, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 60.058, "exact_mass": 60.058, "xlogp": "0.3", "charge": 0, "heavy_atom_count": 4, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "71-23-8@62309-51-7@142583-61-7", "fema_number": "2928", "fema_flavor_profile": "Alcohol, Candy, Pungent", "odor": "similar to ethanol@odor perception threshold: <@0.07-100 mg/cu-m@odor recognition threshold: 0.32-150 mg/cu m", "taste": "characteristic ripe, fruity flavor@taste detection: 7.50x10+3 ppm, purity of sample not specified@burning taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3", "volume3d": "54.4", "fooddb_flavor_profile": "alcoholic@fermented@alcohol@musty@fusel@pungent@peanut", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008280", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "alcoholic@fermented@alcohol@musty@fusel@pungent@peanut"}, {"pubchem_id": 5283345, "iupac_name": "(E)-dec-2-enal", "common_name": "trans-2-Decenal", "smile": "CCCCCCCC=CC=O", "molecular_weight": 154.253, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 105.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "3.7", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "3913-81-3@25447-70-5@3913-71-1", "fema_number": "2366", "fema_flavor_profile": "Fat, Fish, Orange", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+", "volume3d": "141.8", "fooddb_flavor_profile": "orange@coriander@rose@tallow@waxy@oily@fatty@earthy@floral@aldehydic@mushroom@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB029712", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "orange@coriander@rose@tallow@waxy@oily@fatty@earthy@floral@aldehydic@mushroom@green"}, {"pubchem_id": 7344, "iupac_name": "ethyl 2-hydroxypropanoate", "common_name": "Ethyl Lactate", "smile": "CCOC(=O)C(C)O", "molecular_weight": 118.132, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 3, "complexity": 79.7, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 118.063, "exact_mass": 118.063, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "97-64-3", "fema_number": "2440", "fema_flavor_profile": "Cheese, Floral, Fruit, Pungent, Rubber", "odor": "buttery odor@fruity butterscotch", "taste": "sweet, fruity, creamy and pineapple like taste@milk cream taste", "functional_groups": "hydroxy compound@alcohol@secondary alcohol@carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3", "volume3d": "94.3", "fooddb_flavor_profile": "butterscotch@butter@tart@sharp@fruit@fruity@buttery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020545", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butterscotch@butter@tart@sharp@fruit@fruity@buttery"}, {"pubchem_id": 5283324, "iupac_name": "(E)-oct-2-enal", "common_name": "trans-2-Octenal", "smile": "CCCCCC=CC=O", "molecular_weight": 126.199, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 84.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 126.104, "exact_mass": 126.104, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2548-87-0@25447-69-2@2363-89-5", "fema_number": "3215", "fema_flavor_profile": "Dandelion, Fat, Fruit, Grass, Green, Spice", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+", "volume3d": "115.5", "fooddb_flavor_profile": "nut@fat@herbal@fresh@green@fatty@banana@waxy@leaf@cucumber", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002956", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nut@fat@herbal@fresh@green@fatty@banana@waxy@leaf@cucumber"}, {"pubchem_id": 19602, "iupac_name": "2-pentylfuran", "common_name": "2-Pentylfuran", "smile": "CCCCCC1=CC=CO1", "molecular_weight": 138.21, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 80.8, "topological_polor_surfacearea": 13.1, "monoisotopic_mass": 138.104, "exact_mass": 138.104, "xlogp": "3.7", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "64079-01-2@3777-69-3", "fema_number": "3317", "fema_flavor_profile": "Butter, Floral, Fruit, Green Bean", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3", "volume3d": "122.0", "fooddb_flavor_profile": "butter@green bean@vegetable@earthy@beany@fruity@metallic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003089", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@green bean@vegetable@earthy@beany@fruity@metallic@green"}, {"pubchem_id": 11363, "iupac_name": "1-phenylpropane-1,2-dione", "common_name": "1-Phenyl-1,2-Propanedione", "smile": "CC(=O)C(=O)C1=CC=CC=C1", "molecular_weight": 148.161, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 166.0, "topological_polor_surfacearea": 34.1, "monoisotopic_mass": 148.052, "exact_mass": 148.052, "xlogp": "1.7", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "579-07-7", "fema_number": "3226", "fema_flavor_profile": "Savory", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@aromatic compound", "inchi": "InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3", "volume3d": "122.2", "fooddb_flavor_profile": "buttery@pepper@honey@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013903", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "buttery@pepper@honey@plastic"}, {"pubchem_id": 5364752, "iupac_name": "(E)-pent-2-enal", "common_name": "trans-2-Pentenal", "smile": "CCC=CC=O", "molecular_weight": 84.118, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 55.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 84.058, "exact_mass": 84.058, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1576-87-0@764-39-6@31424-04-1", "fema_number": "3218", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+", "volume3d": "76.6", "fooddb_flavor_profile": "apple@orange@tomato@strawberry@fruit@pungent@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008234", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@orange@tomato@strawberry@fruit@pungent@fruity@green"}, {"pubchem_id": 798, "iupac_name": "1H-indole", "common_name": "indole", "smile": "C1=CC=C2C(=C1)C=CN2", "molecular_weight": 117.151, "hbd_count": 1, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 101.0, "topological_polor_surfacearea": 15.8, "monoisotopic_mass": 117.058, "exact_mass": 117.058, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "120-72-9", "fema_number": "2593", "fema_flavor_profile": "Burnt, Mothball", "odor": "almost floral odor when highly purified, otherwise exhibits characteristic odor of feces@unpleasant odor in high concentration but pleasant in dilute solution.@light jasmine odor", "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H", "volume3d": "98.7", "fooddb_flavor_profile": "burnt@jasmine@mothball@animal@fishy@floral@moth ball@naphthelene@honey@fecal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012008", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "burnt@jasmine@mothball@animal@fishy@floral@moth ball@naphthelene@honey@fecal"}, {"pubchem_id": 7824, "iupac_name": "methyl hexanoate", "common_name": "Methyl Hexanoate", "smile": "CCCCCC(=O)OC", "molecular_weight": 130.187, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 79.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-70-7", "fema_number": "2708", "fema_flavor_profile": "Ester, Fresh, Fruit, Pineapple", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3", "volume3d": "112.8", "fooddb_flavor_profile": "pineapple@ether@fresh@fruit@sweet@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013896", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@ether@fresh@fruit@sweet@fruity"}, {"pubchem_id": 7704, "iupac_name": "5-butyloxolan-2-one", "common_name": "104-50-7", "smile": "CCCCC1CCC(=O)O1", "molecular_weight": 142.198, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 120.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 142.099, "exact_mass": 142.099, "xlogp": "1.6", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "104-50-7", "fema_number": "2796", "fema_flavor_profile": "Coconut, Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3", "volume3d": "119.7", "fooddb_flavor_profile": "coconut@waxy@fatty@sweet@creamy@dairy@tonka", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014100", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@waxy@fatty@sweet@creamy@dairy@tonka"}, {"pubchem_id": 10797, "iupac_name": "2-methylfuran", "common_name": "2-Methylfuran", "smile": "CC1=CC=CO1", "molecular_weight": 82.102, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 43.2, "topological_polor_surfacearea": 13.1, "monoisotopic_mass": 82.042, "exact_mass": 82.042, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "534-22-5@27137-41-3", "fema_number": "4179", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3", "volume3d": "70.7", "fooddb_flavor_profile": "ethereal@acetone@chocolate", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012718", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ethereal@acetone@chocolate"}, {"pubchem_id": 31276, "iupac_name": "3-methylbutyl acetate", "common_name": "Isoamyl Acetate", "smile": "CC(C)CCOC(=O)C", "molecular_weight": 130.187, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 86.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "123-92-2", "fema_number": "2055", "fema_flavor_profile": "Apple, Banana, Glue, Pear", "odor": "pear-like odor@fruity, banana, sweet, fragrant, powerful odor@at room temperature, the low molecular- weight ester isoamyl acetate (iaa)... is a liquid with an intense, but pleasant banana-like odor.@sweet fruity smell", "taste": "bittersweet taste reminiscent of pear ... taste characteristics at 30 ppm: sweet fruity, banana-like with a green ripe nuance.@slight apple taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3", "volume3d": "111.8", "fooddb_flavor_profile": "solvent@bitter@banana@sweet@fruity", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "736", "fooddb_id": "FDB008132", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter@solvent@banana@fruity@sweet"}, {"pubchem_id": 650, "iupac_name": "butane-2,3-dione", "common_name": "2,3-butanedione", "smile": "CC(=O)C(=O)C", "molecular_weight": 86.09, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 71.5, "topological_polor_surfacearea": 34.1, "monoisotopic_mass": 86.037, "exact_mass": 86.037, "xlogp": "-1.3", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "431-03-8", "fema_number": "2370", "fema_flavor_profile": "Butter, Pastry, Yeast", "odor": "quinone odor@vapors have a chlorine-like odor@very strong buttery odor in dilute solution@strong odor", "taste": "taste characteristics at 50 ppm: sweet, buttery, creamy and milky@threshold taste detection in milk (gas chromatically pure): 1.40x10-2 ppm and 2.90x10-2 ppm@in skim milk: 1.00x10-1 ppm@threshold taste detection in water (gas chromatically pure): 5.40x10-3 ppm@in water: 1.00x10-8% (volume/volume or wg/wg).", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3", "volume3d": "71.3", "fooddb_flavor_profile": "butter@caramel@oily@creamy@sweet@pungent@strong", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011930", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@caramel@oily@creamy@sweet@pungent@strong"}, {"pubchem_id": 61664, "iupac_name": "2-methylthiolan-3-one", "common_name": "13679-85-1", "smile": "CC1C(=O)CCS1", "molecular_weight": 116.178, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 90.1, "topological_polor_surfacearea": 42.4, "monoisotopic_mass": 116.03, "exact_mass": 116.03, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "13679-85-1", "fema_number": "3512", "fema_flavor_profile": "Cabbage, Must, Onion", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@thioether@heterocyclic compound", "inchi": "InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3", "volume3d": "91.4", "fooddb_flavor_profile": "sulfur@cabbage@berry@must@onion@fruity@others", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB021345", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@cabbage@berry@must@onion@fruity@others"}, {"pubchem_id": 8194, "iupac_name": "dodecanal", "common_name": "Dodecanal", "smile": "CCCCCCCCCCCC=O", "molecular_weight": 184.323, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 10, "complexity": 99.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 184.183, "exact_mass": 184.183, "xlogp": "4.9", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-54-9", "fema_number": "2615", "fema_flavor_profile": "Citrus, Fat, Lily", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3", "volume3d": "169.3", "fooddb_flavor_profile": "citrus@fat@waxy@floral@lily@aldehydic@soapy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012137", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@fat@waxy@floral@lily@aldehydic@soapy@green"}, {"pubchem_id": 61743, "iupac_name": "dec-9-enoic acid", "common_name": "9-Decenoic acid", "smile": "C=CCCCCCCCC(=O)O", "molecular_weight": 170.252, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 130.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "3.3", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "14436-32-9", "fema_number": "3660", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid@alkene", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)", "volume3d": "149.5", "fooddb_flavor_profile": "waxy@fatty@fruity@soapy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002992", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@fatty@fruity@soapy@green"}, {"pubchem_id": 61235, "iupac_name": "nonan-3-one", "common_name": "3-Nonanone", "smile": "CCCCCCC(=O)CC", "molecular_weight": 142.242, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 86.7, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 142.136, "exact_mass": 142.136, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "77110-38-4@925-78-0", "fema_number": "3440", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3", "volume3d": "129.9", "fooddb_flavor_profile": "jasmin@herbal@fresh@sweet@fruity@leaf@spicy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003309", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "jasmin@herbal@fresh@sweet@fruity@leaf@spicy"}, {"pubchem_id": 5283335, "iupac_name": "(E)-non-2-enal", "common_name": "trans-2-Nonenal", "smile": "CCCCCCC=CC=O", "molecular_weight": 140.226, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 94.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 140.12, "exact_mass": 140.12, "xlogp": "3.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "18829-56-6@2463-53-8", "fema_number": "3213", "fema_flavor_profile": "Paper", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+", "volume3d": "128.6", "fooddb_flavor_profile": "waxy@green@fatty@paper@melon@cucumber", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003311", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@green@fatty@paper@melon@cucumber"}, {"pubchem_id": 263, "iupac_name": "butan-1-ol", "common_name": "1-butanol", "smile": "CCCCO", "molecular_weight": 74.123, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 13.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 74.073, "exact_mass": 74.073, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "5593-70-4@71-36-3@35296-72-1@14254-05-8", "fema_number": "2178", "fema_flavor_profile": "Fruit", "odor": "harsh fusel odor with banana@odor similar to amyl alcohol@rancid, sweet@strong characteristic, mildly alcoholic odor", "taste": "banana, fusel taste@dry, burning taste@5.00x10-1 ppm (taste detection in water, gas chromatically pure)", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3", "volume3d": "67.4", "fooddb_flavor_profile": "oil@vanilla@fruit@fusel@sweet@balsam@medicine@medicinal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012614", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@vanilla@fruit@fusel@sweet@balsam@medicine@medicinal"}, {"pubchem_id": 520296, "iupac_name": "6-nonyloxan-2-one", "common_name": "delta-Tetradecalactone", "smile": "CCCCCCCCCC1CCCC(=O)O1", "molecular_weight": 226.36, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 189.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 226.193, "exact_mass": 226.193, "xlogp": "4.7", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2721-22-4", "fema_number": "3590", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3", "volume3d": "196.0", "fooddb_flavor_profile": "oil@milky@waxy@fatty@creamy@sweet@dairy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB017267", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@milky@waxy@fatty@creamy@sweet@dairy"}, {"pubchem_id": 12777, "iupac_name": "6-propyloxan-2-one", "common_name": "delta-Octanolactone", "smile": "CCCC1CCCC(=O)O1", "molecular_weight": 142.198, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 120.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 142.099, "exact_mass": 142.099, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "698-76-0", "fema_number": "3214", "fema_flavor_profile": "Coconut, Peach", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3", "volume3d": "118.0", "fooddb_flavor_profile": "peach@coconut@fatty@sweet@tropical@dairy@tonka", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016871", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@fatty@sweet@tropical@dairy@tonka"}, {"pubchem_id": 7710, "iupac_name": "5-pentyloxolan-2-one", "common_name": "gamma-Nonanolactone", "smile": "CCCCCC1CCC(=O)O1", "molecular_weight": 156.225, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 132.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 156.115, "exact_mass": 156.115, "xlogp": "2.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "104-61-0@57084-16-9", "fema_number": "2781", "fema_flavor_profile": null, "odor": "strong odor reminiscent of coconut", "taste": "taste characteristics at 10 ppm: coconut, creamy, waxy with fatty milky notes", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3", "volume3d": "132.7", "fooddb_flavor_profile": "peach@coconut@waxy@oily@creamy@sweet@buttery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008395", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@waxy@oily@creamy@sweet@buttery"}, {"pubchem_id": 5283316, "iupac_name": "(E)-hept-2-enal", "common_name": "(E)-Hept-2-enal", "smile": "CCCCC=CC=O", "molecular_weight": 112.172, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 74.5, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 112.089, "exact_mass": 112.089, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "57266-86-1@29381-66-6@18829-55-5@2463-63-0", "fema_number": "3165", "fema_flavor_profile": "Almond, Fat, Fruit", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+", "volume3d": "102.7", "fooddb_flavor_profile": "soap@vegetable@fat@fresh@fatty@pungent@almond@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008060", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "soap@vegetable@fat@fresh@fatty@pungent@almond@green"}, {"pubchem_id": 13204, "iupac_name": "6-methyloxan-2-one", "common_name": "delta-Hexalactone", "smile": "CC1CCCC(=O)O1", "molecular_weight": 114.144, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 98.7, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 114.068, "exact_mass": 114.068, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "823-22-3", "fema_number": "3167", "fema_flavor_profile": "Spice", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3", "volume3d": "92.0", "fooddb_flavor_profile": "sweet@herbal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008077", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sweet@herbal"}, {"pubchem_id": 13576, "iupac_name": "decan-3-one", "common_name": "3-Decanone", "smile": "CCCCCCCC(=O)CC", "molecular_weight": 156.269, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 97.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 156.151, "exact_mass": 156.151, "xlogp": "3.6", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "928-80-3", "fema_number": "3966", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3", "volume3d": "142.9", "fooddb_flavor_profile": "citrus@orange@waxy@floral@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB009269", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@orange@waxy@floral@fruity@green"}, {"pubchem_id": 6549, "iupac_name": "3,7-dimethylocta-1,6-dien-3-ol", "common_name": "Linalool", "smile": "CC(=CCCC(C)(C=C)O)C", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 154.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "22564-99-4@78-70-6", "fema_number": "2635", "fema_flavor_profile": "Coriander, Floral, Lavender, Lemon, Rose", "odor": "odor similar to that of bergamot oil and french lavender@typical floral odor free from camphoraceous and terpenic notes@floral, spicy, wood odor@flowery-fresh odor and reminiscent of lily of the valley", "taste": "taste characteristics at 30 ppm: floral, woody, sweet with a green, spicy tropical nuance@flavor characteristics: light, floral@spicy, citrus taste", "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3", "volume3d": "139.5", "fooddb_flavor_profile": "lemon@citrus@orange@floral@sweet@woody@blueberry@bois de rose@lavender@flower@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014940", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@orange@floral@sweet@woody@blueberry@bois de rose@lavender@flower@green"}, {"pubchem_id": 8158, "iupac_name": "nonanoic acid", "common_name": "Nonanoic Acid", "smile": "CCCCCCCCC(=O)O", "molecular_weight": 158.241, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 99.7, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 158.131, "exact_mass": 158.131, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "68937-75-7@67762-36-1@112-05-0", "fema_number": "2784", "fema_flavor_profile": "Fat, Green, Sour", "odor": "fatty odor@coconut aroma@slight odor", "taste": "unpleasant taste@excellent coconut taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)", "volume3d": "138.3", "fooddb_flavor_profile": "cultured dairy@fat@waxy@green@dirty@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003306", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cultured dairy@fat@waxy@green@dirty@cheese"}, {"pubchem_id": 1032, "iupac_name": "propanoic acid", "common_name": "propionic acid", "smile": "CCC(=O)O", "molecular_weight": 74.079, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 40.2, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 74.037, "exact_mass": 74.037, "xlogp": "0.3", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "79-09-4@68937-68-8@68990-37-4", "fema_number": "2924", "fema_flavor_profile": "Fat, Fruit, Pungent, Silage, Soy", "odor": "slightly pungent disagreeable, rancid odor", "taste": "sour & mildly cheese-like", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)", "volume3d": "60.3", "fooddb_flavor_profile": "cheesy@soy@acidic@vinegar@rancid@pungent", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008285", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cheesy@soy@acidic@vinegar@rancid@pungent"}, {"pubchem_id": 5284421, "iupac_name": "methyl (9Z,12Z)-octadeca-9,12-dienoate", "common_name": "Methyl Linoleate", "smile": "CCCCCC=CCC=CCCCCCCCC(=O)OC", "molecular_weight": 294.479, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 15, "complexity": 279.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 294.256, "exact_mass": 294.256, "xlogp": "6.9", "charge": 0, "heavy_atom_count": 21, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "68605-14-1@112-63-0@2462-85-3", "fema_number": "3411", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-", "volume3d": "262.9", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 11552, "iupac_name": "3-methylbutanal", "common_name": "3-Methylbutanal", "smile": "CC(C)CC=O", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 39.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "590-86-3", "fema_number": "2692", "fema_flavor_profile": null, "odor": "apple-like odor@powerful penetrating, acrid odor", "taste": "at very low levels the flavor is warm, herbaceous, slightly fruit, and nut-like", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3", "volume3d": "77.9", "fooddb_flavor_profile": "peach@sour@chocolate@ethereal@malt@fatty@aldehydic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003285", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@sour@chocolate@ethereal@malt@fatty@aldehydic"}, {"pubchem_id": 7921, "iupac_name": "5-methyloxolan-2-one", "common_name": "gamma-Valerolactone", "smile": "CC1CCC(=O)O1", "molecular_weight": 100.117, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 88.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 100.052, "exact_mass": 100.052, "xlogp": "0.6", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "108-29-2@57129-69-8", "fema_number": "3103", "fema_flavor_profile": "Herb", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3", "volume3d": "80.9", "fooddb_flavor_profile": "tobacco@warm@herbal@cocoa@sweet@woody", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012018", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tobacco@warm@herbal@cocoa@sweet@woody"}]}