1.0 2010-04-08 22:09:31 UTC 2019-11-26 03:04:40 UTC FDB011208 (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one Constituent of lavender, prunes, green and black tea and spinach leaves. (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one is found in many foods, some of which are herbs and spices, fruits, green vegetables, and tea. C13H18O2 206.2808 206.13067982 (3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one (3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one 77822-41-4 CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1 InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+ FBIJIFHUILHPFS-AATRIKPKSA-N belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Heteroaromatic compounds Organic compounds Organoheterocyclic compounds Heteroaromatic compounds Aromatic heteromonocyclic compounds Acryloyl compounds Enones Furans Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Acryloyl-group Alpha,beta-unsaturated ketone Aromatic heteromonocyclic compound Carbonyl group Enone Furan Heteroaromatic compound Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 3.71 ALOGPS logs -3.94 ALOGPS solubility 2.35e-02 g/l ALOGPS logp 3.12 ChemAxon pka_strongest_acidic 19.85 ChemAxon pka_strongest_basic -2.3 ChemAxon iupac (3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1 ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+ ChemAxon inchikey FBIJIFHUILHPFS-AATRIKPKSA-N ChemAxon polar_surface_area 30.21 ChemAxon refractivity 62.38 ChemAxon polarizability 24.12 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21566 Specdb::CMs 147905 Specdb::MsIr 6035 Specdb::MsIr 6036 Specdb::MsMs 82947 Specdb::MsMs 82948 Specdb::MsMs 82949 Specdb::MsMs 144444 Specdb::MsMs 144445 Specdb::MsMs 144446 Specdb::MsMs 2378023 Specdb::MsMs 2378024 Specdb::MsMs 2378025 Specdb::MsMs 2556975 Specdb::MsMs 2556976 Specdb::MsMs 2556977 HMDB33196 #<Reference:0x000055ce328ccef8> Black tea Type 1 Fruits Unknown generic Green tea Type 1 Green vegetables Unknown generic Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442