1.0 2010-04-08 22:12:41 UTC 2015-07-20 23:33:16 UTC FDB016841 Octyl phenylacetate Flavouring ingredient Acetic acid, phenyl-, octyl ester Benzeneacetic acid, octyl ester FEMA 2812 Octyl alpha-toluate Octyl benzeneacetate Octyl phenylacetate C16H24O2 248.3606 248.177630012 octyl 2-phenylacetate octyl 2-phenylacetate 122-45-2 CCCCCCCCOC(=O)CC1=CC=CC=C1 InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 VGYPAVUJUMQTGE-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Fatty alcohol esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohol 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 alcohol ester Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound logp 5.50 ALOGPS logs -5.51 ALOGPS solubility 7.66e-04 g/l ALOGPS logp 4.86 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac octyl 2-phenylacetate ChemAxon average_mass 248.3606 ChemAxon mono_mass 248.177630012 ChemAxon smiles CCCCCCCCOC(=O)CC1=CC=CC=C1 ChemAxon formula C16H24O2 ChemAxon inchi InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 ChemAxon inchikey VGYPAVUJUMQTGE-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 74.41 ChemAxon polarizability 30.56 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24145 Specdb::CMs 29138 Specdb::CMs 101885 Specdb::CMs 131799 Specdb::CMs 139533 Specdb::MsMs 95337 Specdb::MsMs 95338 Specdb::MsMs 95339 Specdb::MsMs 159588 Specdb::MsMs 159589 Specdb::MsMs 159590 Specdb::MsMs 2727038 Specdb::MsMs 2727039 Specdb::MsMs 2727040 Specdb::MsMs 2977883 Specdb::MsMs 2977884 Specdb::MsMs 2977885 HMDB37713 #<Reference:0x00005632e5c273b0> basil bois de rose earthy honey orange rooty