{"ymdb_id":"YMDB01743","created_at":"2011-08-31T03:41:16.000Z","updated_at":"2016-09-08T18:37:04.000Z","name":"Methyl butanoate","cas":"623-42-7","state":"Liquid","melting_point":"-85.8 oC","description":"Methyl butyrate (methyl butanoate) is the methyl ester of butyric acid. Like most esters, it has a fruity odour, in this case resembling apples or pineapples. It is also responsible for plum-like aromas.","experimental_water_solubility":"15 mg/mL at 25 oC [YALKOWSKY,SH \u0026 DANNENFELSER,RM (1992)]","experimental_logp_hydrophobicity":"1.29 [HANSCH,C ET AL. (1995)]","location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"12180","cs_id":"11680","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"methyl butanoate","traditional_iupac":"methyl butyrate","logp":"1.0676528536666665","pka":null,"alogps_solubility":"2.82e+01 g/l","alogps_logp":"1.22","alogps_logs":"-0.56","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"3","polar_surface_area":"26.3","refractivity":"26.640700000000002","polarizability":"11.328013593526935","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.023872450206271","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["Butanoic acid, methyl ester","Butyric acid, methyl ester","Methyl butyrate","Methyl ester of butanoic acid","Methyl n-butanoate","Methyl n-butyrate","n-Butyric acid methyl ester","n-C3H7COOCH3"],"pathways":[],"growth_conditions":[],"references":[],"proteins":[]}