1.0 2010-04-08 22:10:24 UTC 2018-05-28 23:39:52 UTC FDB012882 3-Phenylpropyl 2-methylpropanoate It is used as a food additive . 3-Phenylpropyl 2-methylpropanoate 3-Phenylpropyl isobutyrate Aspulvinone h beta-Phenylpropyl 2-methylpropanoate FEMA 2893 Hydrocinnamyl 2-methylpropanoate Hydrocinnamyl isobutyrate Isobutyric acid, 3-phenylpropyl ester Phenylpropyl 2-methylpropanoate, beta- Phenylpropyl iso-butyrate Phenylpropyl isobutyrate Propanoic acid, 2-methyl-, 3-phenylpropyl ester C13H18O2 206.2808 206.13067982 3-phenylpropyl 2-methylpropanoate 3-phenylpropyl 2-methylpropanoate 103-58-2 CC(C)C(=O)OCCCC1=CC=CC=C1 InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3 VBTAKMZSMFMLGT-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound logp 3.71 ALOGPS logs -4.03 ALOGPS solubility 1.92e-02 g/l ALOGPS logp 3.62 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-phenylpropyl 2-methylpropanoate ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles CC(C)C(=O)OCCCC1=CC=CC=C1 ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3 ChemAxon inchikey VBTAKMZSMFMLGT-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 60.58 ChemAxon polarizability 24.28 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6638 Specdb::MsIr 6639 Specdb::CMs 25885 Specdb::CMs 28683 Specdb::CMs 101643 Specdb::CMs 167307 Specdb::MsMs 48915 Specdb::MsMs 48916 Specdb::MsMs 48917 Specdb::MsMs 134274 Specdb::MsMs 134275 Specdb::MsMs 134276 Specdb::MsMs 2676810 Specdb::MsMs 2676811 Specdb::MsMs 2676812 Specdb::MsMs 3028185 Specdb::MsMs 3028186 Specdb::MsMs 3028187 HMDB34472 17099 #<Reference:0x000055ce322edb18> balsam bitter fruity sweet