1.0 2010-04-08 22:09:11 UTC 2019-11-26 03:03:47 UTC FDB010559 Methyl phenylacetate Methyl phenylacetate is an organic compound that is the ester formed from methanol and phenylacetic acid. It is a clear colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. Methyl phenylacetate is found in many foods, some of which are cocoa and cocoa products, corn, coffee and coffee products, and pepper (C. frutescens). FEMA 2733 Mephaneine Methyl &alpha;-toluate Methyl alpha-toluate Methyl ester of phenylacetic acid Methyl phenylacetate C9H10O2 150.1745 150.068079564 methyl 2-phenylacetate methyl phenylacetate 101-41-7 COC(=O)CC1=CC=CC=C1 InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 CRZQGDNQQAALAY-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Carbonyl compounds Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound logp 2.03 ALOGPS logs -2.40 ALOGPS solubility 6.04e-01 g/l ALOGPS logp 1.76 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac methyl 2-phenylacetate ChemAxon average_mass 150.1745 ChemAxon mono_mass 150.068079564 ChemAxon smiles COC(=O)CC1=CC=CC=C1 ChemAxon formula C9H10O2 ChemAxon inchi InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 ChemAxon inchikey CRZQGDNQQAALAY-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 42.13 ChemAxon polarizability 16 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 3763 Specdb::NmrOneD 4020 Specdb::EiMs 1812 Specdb::CMs 2537 Specdb::CMs 27198 Specdb::CMs 27892 Specdb::CMs 28199 Specdb::CMs 29129 Specdb::CMs 101214 Specdb::CMs 101215 Specdb::CMs 101216 Specdb::CMs 101217 Specdb::CMs 148190 Specdb::MsIr 5635 Specdb::MsIr 5636 Specdb::MsMs 48156 Specdb::MsMs 48157 Specdb::MsMs 48158 Specdb::MsMs 121203 Specdb::MsMs 121204 Specdb::MsMs 121205 Specdb::MsMs 2822588 Specdb::MsMs 2822589 Specdb::MsMs 2822590 Specdb::MsMs 2860024 Specdb::MsMs 2860025 Specdb::MsMs 2860026 HMDB32617 #<Reference:0x000055ce335dd480> Arabica coffee Type 1 specific Coffea arabica 13443 Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Coffee and coffee products Unknown generic Corn Type 1 specific Zea mays 4577 3500.0 3500.0 3500.0 mg/100 g Fruits Unknown generic Pepper (C. frutescens) Type 1 specific Capsicum annuum var. annuum 40321 Robusta coffee Type 1 specific Coffea canephora 49390 almond floral honey spice sweet waxy Name 936 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. Perfumery 1206 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.