1.0 2010-04-08 22:12:41 UTC 2015-07-20 23:33:20 UTC FDB016846 1-Phenylethyl butyrate Flavouring ingredient 1-Phenylethyl butyrate a-Methylbenzyl butyrate FEMA 2686 C12H16O2 192.2542 192.115029756 1-phenylethyl butanoate 1-phenylethyl butanoate 3460-44-4 CCCC(=O)OC(C)C1=CC=CC=C1 InChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3 GGKADXREVJTZMF-UHFFFAOYSA-N belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyloxycarbonyls Organic compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls Aromatic homomonocyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Benzyloxycarbonyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 3.61 ALOGPS logs -3.42 ALOGPS solubility 7.30e-02 g/l ALOGPS logp 3.21 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 1-phenylethyl butanoate ChemAxon average_mass 192.2542 ChemAxon mono_mass 192.115029756 ChemAxon smiles CCCC(=O)OC(C)C1=CC=CC=C1 ChemAxon formula C12H16O2 ChemAxon inchi InChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3 ChemAxon inchikey GGKADXREVJTZMF-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 55.67 ChemAxon polarizability 21.74 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7621 Specdb::MsIr 7622 Specdb::CMs 11427 Specdb::CMs 28300 Specdb::CMs 101888 Specdb::CMs 168234 Specdb::MsMs 56982 Specdb::MsMs 56983 Specdb::MsMs 56984 Specdb::MsMs 112518 Specdb::MsMs 112519 Specdb::MsMs 112520 Specdb::MsMs 2305800 Specdb::MsMs 2305801 Specdb::MsMs 2305802 Specdb::MsMs 3062965 Specdb::MsMs 3062966 Specdb::MsMs 3062967 HMDB37717 #<Reference:0x000055ce3043c890> berry earthy floral fruity jasmin juicy sweet