1.0 2010-04-08 22:15:06 UTC 2015-07-21 06:46:20 UTC FDB020542 Phenyl acetate Flavouring ingredient in baked goods and candies Acetate,phenyl ester Acetates Acetic acid phenyl ester Acetic acid, phenyl ester Acetic acid,phenyl ester Acetoxybenzene Acetyl phenol Acetylphenol FEMA 3958 Fenylester kyseliny octove Phenol acetate Phenol acetic acid Phenyl acetic acid Phenyl ester of acetic acid C8H8O2 136.1479 136.0524295 phenyl acetate phenyl acetate 122-79-2 CC(=O)OC1=CC=CC=C1 InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 IPBVNPXQWQGGJP-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 Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ester Phenoxy compound acetate ester Liquid logp 1.59 ALOGPS logs -1.79 ALOGPS solubility 2.19e+00 g/l ALOGPS melting_point -30 oC logp 1.58 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac phenyl acetate ChemAxon average_mass 136.1479 ChemAxon mono_mass 136.0524295 ChemAxon smiles CC(=O)OC1=CC=CC=C1 ChemAxon formula C8H8O2 ChemAxon inchi InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 ChemAxon inchikey IPBVNPXQWQGGJP-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 37.19 ChemAxon polarizability 14.12 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9076 Specdb::MsIr 9077 Specdb::CMs 3006 Specdb::CMs 26982 Specdb::CMs 27055 Specdb::CMs 27809 Specdb::CMs 28088 Specdb::CMs 28129 Specdb::CMs 28506 Specdb::CMs 102184 Specdb::CMs 102185 Specdb::CMs 102186 Specdb::CMs 102187 Specdb::CMs 102188 Specdb::CMs 102189 Specdb::CMs 161004 Specdb::NmrOneD 4565 Specdb::NmrOneD 4980 Specdb::NmrOneD 4981 Specdb::NmrOneD 43142 Specdb::NmrOneD 43143 Specdb::NmrOneD 43144 Specdb::NmrOneD 43145 Specdb::NmrOneD 43146 Specdb::NmrOneD 43147 Specdb::NmrOneD 43148 Specdb::NmrOneD 43149 Specdb::NmrOneD 43150 Specdb::NmrOneD 43151 Specdb::NmrOneD 43152 Specdb::NmrOneD 43153 Specdb::NmrOneD 43154 Specdb::NmrOneD 43155 Specdb::NmrOneD 43156 Specdb::NmrOneD 43157 Specdb::NmrOneD 43158 Specdb::NmrOneD 43159 Specdb::NmrOneD 43160 Specdb::NmrOneD 43161 Specdb::MsMs 46587 Specdb::MsMs 46588 Specdb::MsMs 46589 Specdb::MsMs 115275 Specdb::MsMs 115276 Specdb::MsMs 115277 Specdb::MsMs 2296277 Specdb::MsMs 2296278 Specdb::MsMs 2296279 Specdb::MsMs 2643303 Specdb::MsMs 2643304 Specdb::MsMs 2643305 HMDB40733 8082 #<Reference:0x000055ac406c6988> phenolic