1.0 2010-04-08 22:09:46 UTC 2015-07-20 22:42:34 UTC FDB011678 4-(4-Acetoxyphenyl)-2-butanone Flavour ingredient 1-Hexadecanesulfonyl fluoride 1-HEXADECYLsulfonyl fluoride 2-Butanone, 4-(P-hydroxyphenyl)-, acetate 4-(3-Oxobutyl)phenyl acetate 4-(4-Acetoxyphenyl)-2-butanone 4-(p-Acetoxyphenyl)-2-butanone 4-(P-Hydroxyphenyl)-2-butanone, acetate 4-[4-(Acetyloxy)phenyl]-2-butanone Acetate OF 4-(hydroxyphenyl)-2-butanone Cue-lure Cuelure FEMA 3652 HDSF p-(3-Oxobutyl)phenyl acetate para-(2-Acetylethyl)phenyl acetate Pherocon qff Q-lure C12H14O3 206.2378 206.094294314 4-(3-oxobutyl)phenyl acetate 4-(3-oxobutyl)phenyl acetate 3572-06-3 CC(=O)CCC1=CC=C(OC(C)=O)C=C1 InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3 UMIKWXDGXDJQJK-UHFFFAOYSA-N belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Phenol esters Organic compounds Benzenoids Phenol esters Aromatic homomonocyclic compounds Carboxylic acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ester Phenoxy compound logp 1.91 ALOGPS logs -3.39 ALOGPS solubility 8.42e-02 g/l ALOGPS logp 1.99 ChemAxon pka_strongest_acidic 19.59 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 4-(3-oxobutyl)phenyl acetate ChemAxon average_mass 206.2378 ChemAxon mono_mass 206.094294314 ChemAxon smiles CC(=O)CCC1=CC=C(OC(C)=O)C=C1 ChemAxon formula C12H14O3 ChemAxon inchi InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3 ChemAxon inchikey UMIKWXDGXDJQJK-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 56.65 ChemAxon polarizability 22.2 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6176 Specdb::MsIr 6177 Specdb::CMs 20308 Specdb::CMs 131069 Specdb::CMs 138803 Specdb::MsMs 92844 Specdb::MsMs 92845 Specdb::MsMs 92846 Specdb::MsMs 156525 Specdb::MsMs 156526 Specdb::MsMs 156527 Specdb::MsMs 2758233 Specdb::MsMs 2758234 Specdb::MsMs 2758235 Specdb::MsMs 2950107 Specdb::MsMs 2950108 Specdb::MsMs 2950109 HMDB33594 #<Reference:0x000055ce320073e0> #<Reference:0x000055ce320071d8> #<Reference:0x000055ce32007020> #<Reference:0x000055ce32006e18> berry blueberry jam raspberry