1.0 2010-04-08 22:11:44 UTC 2015-07-20 23:16:04 UTC FDB015263 Methyl 4-phenylbutanoate Flavouring ingredient Benzenebutanoic acid, methyl ester Butyric acid, 4-phenyl-, methyl ester FEMA 2739 Methyl 4-phenylbutanoate Methyl 4-phenylbutyrate Methyl benzenebutanoate Methyl ester of benzenebutanoic acid Methyl gamma-phenylbutyrate C11H14O2 178.2277 178.099379692 methyl 4-phenylbutanoate methyl 4-phenylbutyrate 2046-17-5 COC(=O)CCCC1=CC=CC=C1 InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3 YRYZGVBKMWFWGT-UHFFFAOYSA-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 Aromatic homomonocyclic compounds Benzene and substituted derivatives Carbonyl compounds Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid methyl ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound logp 2.89 ALOGPS logs -3.48 ALOGPS solubility 5.86e-02 g/l ALOGPS logp 2.65 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl 4-phenylbutanoate ChemAxon average_mass 178.2277 ChemAxon mono_mass 178.099379692 ChemAxon smiles COC(=O)CCCC1=CC=CC=C1 ChemAxon formula C11H14O2 ChemAxon inchi InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3 ChemAxon inchikey YRYZGVBKMWFWGT-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 51.34 ChemAxon polarizability 20.13 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25244 Specdb::CMs 27733 Specdb::CMs 101816 Specdb::CMs 146230 Specdb::MsIr 7249 Specdb::MsIr 7250 Specdb::MsMs 81330 Specdb::MsMs 81331 Specdb::MsMs 81332 Specdb::MsMs 142419 Specdb::MsMs 142420 Specdb::MsMs 142421 Specdb::MsMs 2304471 Specdb::MsMs 2304472 Specdb::MsMs 2304473 Specdb::MsMs 3061913 Specdb::MsMs 3061914 Specdb::MsMs 3061915 HMDB36385 #<Reference:0x000055ce320b0850> floral fruit sweet