1.0 2010-04-08 22:14:44 UTC 2015-07-21 06:41:35 UTC FDB020006 Methyl (4E)-4,7-octadienoate Fragrance ingredient with a fruity green pear note 4,7-Octadienoic acid, methyl ester, (4E)- Anapear Methyl (4E)-octa-4,7-dienoate Methyl ester(4e)-4,7-octadienoic acid C9H14O2 154.2063 154.099379692 methyl (4E)-octa-4,7-dienoate methyl (4E)-octa-4,7-dienoate 189440-77-5 COC(=O)CC\C=C\CC=C InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3/b6-5+ WUNJOFRDOLDAOY-AATRIKPKSA-N belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Fatty acid methyl esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid methyl ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 2.44 ALOGPS logs -2.53 ALOGPS solubility 4.58e-01 g/l ALOGPS logp 2.18 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl (4E)-octa-4,7-dienoate ChemAxon average_mass 154.2063 ChemAxon mono_mass 154.099379692 ChemAxon smiles COC(=O)CC\C=C\CC=C ChemAxon formula C9H14O2 ChemAxon inchi InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3/b6-5+ ChemAxon inchikey WUNJOFRDOLDAOY-AATRIKPKSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 46.21 ChemAxon polarizability 17.76 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11165 Specdb::CMs 146463 Specdb::MsIr 8887 Specdb::MsIr 8888 Specdb::MsMs 290638 Specdb::MsMs 290639 Specdb::MsMs 290640 Specdb::MsMs 330352 Specdb::MsMs 330353 Specdb::MsMs 330354 Specdb::MsMs 2713708 Specdb::MsMs 2713709 Specdb::MsMs 2713710 Specdb::MsMs 2964723 Specdb::MsMs 2964724 Specdb::MsMs 2964725 HMDB40285 #<Reference:0x00007f940054dda0> fruity green pear