1.0 2010-04-08 22:13:26 UTC 2015-07-21 06:24:38 UTC FDB017996 Amyl phenylacetate Flavouring ingredient Acetic acid, phenyl-, pentyl ester Acetic acid, phenyl-, pentyl ester (8CI) Amyl phenylacetate Amylphenyl acetate Benzeneacetic acid, pentyl ester N-amyl phenylacetate Pentyl phenylacetate Phenylacetic acid pentyl ester C13H18O2 206.2808 206.13067982 pentyl 2-phenylacetate pentyl 2-phenylacetate 5137-52-0 CCCCCOC(=O)CC1=CC=CC=C1 InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 LRVLBFSVAFUOGO-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 4.20 ALOGPS logs -4.05 ALOGPS solubility 1.85e-02 g/l ALOGPS logp 3.53 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac pentyl 2-phenylacetate ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles CCCCCOC(=O)CC1=CC=CC=C1 ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 ChemAxon inchikey LRVLBFSVAFUOGO-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 60.61 ChemAxon polarizability 24.25 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24664 Specdb::CMs 29135 Specdb::CMs 101983 Specdb::CMs 152876 Specdb::MsIr 7983 Specdb::MsIr 7984 Specdb::MsMs 11702 Specdb::MsMs 11703 Specdb::MsMs 11704 Specdb::MsMs 18374 Specdb::MsMs 18375 Specdb::MsMs 18376 Specdb::MsMs 2422653 Specdb::MsMs 2422654 Specdb::MsMs 2422655 Specdb::MsMs 2512935 Specdb::MsMs 2512936 Specdb::MsMs 2512937 HMDB38605 #<Reference:0x000055ce322ea5a8> animal balsam chocolate tobacco