{"ymdb_id":"YMDB16046","created_at":"2016-08-03T23:52:20.000Z","updated_at":"2016-09-11T18:50:59.000Z","name":"Methyl benzeneacetate","cas":null,"state":null,"melting_point":null,"description":"Methyl benzeneacetate belongs to the class of chemical entities known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"methyl 2-phenylacetate","traditional_iupac":"methyl phenylacetate","logp":"1.756888161333333","pka":null,"alogps_solubility":"6.04e-01 g/l","alogps_logp":"2.03","alogps_logs":"-2.40","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"3","polar_surface_area":"26.3","refractivity":"42.1347","polarizability":"15.997119171937396","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.077444074849475","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":19845354,"citation":"Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). \"Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning.\" J Agric Food Chem. 2009 Nov 11;57(21):10313-22."}],"proteins":[]}