{"entity_id": 121, "category": "essentialoil", "category_readable": "Essential Oil", "entity_alias": "nerolioil", "entity_alias_basket": "nerolioil", "entity_alias_readable": "Neroli Oil", "entity_alias_synonyms": "Neroli Oil", "entity_alias_url": "https://en.wikipedia.org/wiki/Neroli", "natural_source_name": "Bitter Orange", "natural_source_url": "https://en.wikipedia.org/wiki/Bitter_orange", "molecules": [{"pubchem_id": 7362, "iupac_name": "furan-2-carbaldehyde", "common_name": "2-Furaldehyde", "smile": "C1=COC(=C1)C=O", "molecular_weight": 96.085, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 70.5, "topological_polor_surfacearea": 30.2, "monoisotopic_mass": 96.021, "exact_mass": 96.021, "xlogp": "0.4", "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": "98-01-1@8030-97-5", "fema_number": "2489", "fema_flavor_profile": "Almond, Baked Potatoes, Bread, Burnt, Spice", "odor": "peculiar odor, somewhat resembling the odor of benzaldehyde@... almond-like odor ...", "taste": "distinct caramel taste", "functional_groups": "carbonyl compound@aldehyde@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H", "volume3d": "77.1", "fooddb_flavor_profile": "fragrant@bread@woody@sweet@baked@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010897", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fragrant@bread@woody@sweet@baked@almond"}, {"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, 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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": 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": 8635, "iupac_name": "methyl 2-aminobenzoate", "common_name": "Methyl Anthranilate", "smile": "COC(=O)C1=CC=CC=C1N", "molecular_weight": 151.165, "hbd_count": 1, "hba_count": 3, 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"super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "766", "fooddb_id": "FDB000897", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "neroli@flower@lemon@honey@strawberry@orange flower@grapefruit@medicinal@grape@bitter@fruity@lime"}, {"pubchem_id": 5284507, "iupac_name": "(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol", "common_name": "Nerolidol", "smile": "CC(=CCCC(=CCCC(C)(C=C)O)C)C", "molecular_weight": 222.372, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 269.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 222.198, "exact_mass": 222.198, "xlogp": "4.6", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "40716-66-3@7212-44-4@142-50-7", "fema_number": "2772", "fema_flavor_profile": "Fir, Linoleum, Pine", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+", "volume3d": "201.1", "fooddb_flavor_profile": "citrus@wax@waxy@floral@woody@wood@flower@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014378", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@wax@waxy@floral@woody@wood@flower@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": 999, "iupac_name": "2-phenylacetic acid", "common_name": "Phenylacetic Acid", "smile": "C1=CC=C(C=C1)CC(=O)O", "molecular_weight": 136.15, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 114.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 136.052, "exact_mass": 136.052, "xlogp": "1.4", "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": "103-82-2", "fema_number": "2878", "fema_flavor_profile": "Caramel, Floral, Flower, Honey", "odor": "floral odor@has a sweet honey-like odor when diluted@the odor of the concentrated solution is suffocating and unpleasant.", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)", "volume3d": "111.0", "fooddb_flavor_profile": "honeysuckle@sour@waxy@floral@sweet@honey@civet@flower", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010558", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "honeysuckle@sour@waxy@floral@sweet@honey@civet@flower"}, {"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": 6654, "iupac_name": "4,6,6-trimethylbicyclo[3.1.1]hept-3-ene", "common_name": "Alpha-Pinene", "smile": "CC1=CCC2CC1C2(C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 186.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "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": "80-56-8@67762-73-6@25766-18-1@2437-95-8@7785-70-8", "fema_number": "2902", "fema_flavor_profile": "Cedarwood, Pine, Sharp", "odor": "characteristic odor of pine@odor of turpentine", "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3", "volume3d": "119.2", "fooddb_flavor_profile": "harsh@turpentine@minty@fresh@earthy@sweet@woody@terpene@pine@camphor", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013765", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "harsh@turpentine@minty@fresh@earthy@sweet@woody@terpene@pine@camphor"}, {"pubchem_id": 643820, "iupac_name": "(2Z)-3,7-dimethylocta-2,6-dien-1-ol", "common_name": "nerol", "smile": "CC(=CCCC(=CCO)C)C", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 150.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "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": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-25-2", "fema_number": "2770", "fema_flavor_profile": "Floral, Fruit", "odor": "sweet rose@the odor of pure nerol is sweet, rosy refreshing and wet\" seashore\"", "taste": "bitter flavor@fresh, citrus, floral, green, sweet, lemon/lime and waxy with a spicy depth", "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-", "volume3d": "140.1", "fooddb_flavor_profile": "citrus@magnolia@neroli@bitter@sweet@natural", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "791", "fooddb_id": "FDB014945", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "neroli@natural@citrus@sweet@magnolia@bitter"}, {"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": 998, "iupac_name": "2-phenylacetaldehyde", "common_name": "phenylacetaldehyde", "smile": "C1=CC=C(C=C1)CC=O", "molecular_weight": 120.151, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 82.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 120.058, "exact_mass": 120.058, "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": "122-78-1@56767-17-0", "fema_number": "2874", "fema_flavor_profile": "Berry, Geranium, Honey, Nut, Pungent", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@aromatic compound", "inchi": "InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2", "volume3d": "103.1", "fooddb_flavor_profile": "hawthorne@green@bitter@floral@sweet@cocoa@honey@peanut@hyacinth@clover@grapefruit", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "746", "fooddb_id": "FDB012238", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hyacinth@honey@clover@sweet@hawthorne@cocoa@grapefruit@green@peanut@floral@bitter"}, {"pubchem_id": 244, "iupac_name": "phenylmethanol", "common_name": "benzyl alcohol", "smile": "C1=CC=C(C=C1)CO", "molecular_weight": 108.14, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 55.4, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 108.058, 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