{"pubchem_id": 8878, "iupac_name": "prop-2-enyl heptanoate", "common_name": "Allyl heptanoate", "smile": "CCCCCCC(=O)OCC=C", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 130.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "3.2", "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": "142-19-8", "fema_number": "2031", "fema_flavor_profile": "Banana, Wine", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3", "volume3d": "149.8", "fooddb_flavor_profile": "berry@pineapple@apricot@banana@waxy@sweet@fusel@fruity@cognac", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019920", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 0, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "berry@pineapple@apricot@banana@waxy@sweet@fusel@fruity@cognac"}