1.0 2010-04-08 22:14:52 UTC 2015-07-21 06:43:33 UTC FDB020198 Benzyl acetoacetate Flavouring ingredient Ac-benzyl Acetoacetic acid benzyl ester Acetoacetic acid, benzyl ester Acetoacetic acid, benzyl ester (8CI) Benzyl 3-oxobutanoate Benzyl acetoacetate Benzyl acetylacetate Benzyl beta-ketobutyrate Butanoic acid, 3-oxo-, phenylmethyl ester FEMA 2136 Phenylmethyl 3-oxobutanoate C11H12O3 192.2112 192.07864425 benzyl 3-oxobutanoate benzyl 3-oxobutanoate 5396-89-4 CC(=O)CC(=O)OCC1=CC=CC=C1 InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 WOFAGNLBCJWEOE-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 1,3-dicarbonyl compounds Beta-keto acids and derivatives Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides 1,3-dicarbonyl compound Aromatic homomonocyclic compound Benzyloxycarbonyl Beta-keto acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Keto acid Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 1.42 ALOGPS logs -2.63 ALOGPS solubility 4.54e-01 g/l ALOGPS logp 1.87 ChemAxon pka_strongest_acidic 10.34 ChemAxon pka_strongest_basic -7 ChemAxon iupac benzyl 3-oxobutanoate ChemAxon average_mass 192.2112 ChemAxon mono_mass 192.07864425 ChemAxon smiles CC(=O)CC(=O)OCC1=CC=CC=C1 ChemAxon formula C11H12O3 ChemAxon inchi InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 ChemAxon inchikey WOFAGNLBCJWEOE-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 51.92 ChemAxon polarizability 19.85 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8971 Specdb::MsIr 8972 Specdb::CMs 15727 Specdb::CMs 155996 Specdb::MsMs 102954 Specdb::MsMs 102955 Specdb::MsMs 102956 Specdb::MsMs 168864 Specdb::MsMs 168865 Specdb::MsMs 168866 Specdb::MsMs 2267148 Specdb::MsMs 2267149 Specdb::MsMs 2267150 Specdb::MsMs 3071133 Specdb::MsMs 3071134 Specdb::MsMs 3071135 HMDB40446 #<Reference:0x000055ce3181ed68> benzyl acetate benzyl propionate floral fruity sweet