1.0 2010-04-08 22:10:49 UTC 2019-11-26 03:08:44 UTC FDB013621 2-Phenylethyl pentanoate Flavouring ingredient. 2-Phenylethyl pentanoate is found in peppermint. 2-Phenethyl pentanoate 2-Phenethyl valerate 2-Phenylethyl pentanoate Beta-phenylethyl valerate Pentanoic acid, 2-phenylethyl ester Phenethyl valerate Phenylethyl n-valerate Phenylethyl pentanoate Phenylethyl valerate Valeric acid, 2-phenylethyl ester Valeric acid, phenethyl ester Valeric acid, phenethyl ester (8CI) C13H18O2 206.2808 206.13067982 2-phenylethyl pentanoate 2-phenylethyl pentanoate 7460-74-4 CCCCC(=O)OCCC1=CC=CC=C1 InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 PDGPIBIURNPBSE-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aromatic homomonocyclic compounds Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound fatty acid ester logp 3.82 ALOGPS logs -3.97 ALOGPS solubility 2.23e-02 g/l ALOGPS logp 3.53 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-phenylethyl pentanoate ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles CCCCC(=O)OCCC1=CC=CC=C1 ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 ChemAxon inchikey PDGPIBIURNPBSE-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 60.61 ChemAxon polarizability 24.34 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21967 Specdb::CMs 29793 Specdb::CMs 101685 Specdb::CMs 175383 Specdb::MsIr 6778 Specdb::MsIr 6779 Specdb::MsMs 109059 Specdb::MsMs 109060 Specdb::MsMs 109061 Specdb::MsMs 176427 Specdb::MsMs 176428 Specdb::MsMs 176429 Specdb::MsMs 2305986 Specdb::MsMs 2305987 Specdb::MsMs 2305988 Specdb::MsMs 3063169 Specdb::MsMs 3063170 Specdb::MsMs 3063171 HMDB35016 #<Reference:0x000055ce32565198> Peppermint Type 1 specific Mentha X piperita 34256 0.22 0.22 0.22 mg/100 g fruity leaf rose