{"ymdb_id":"YMDB01333","created_at":"2011-07-25T20:18:48.000Z","updated_at":"2016-09-08T18:36:32.000Z","name":"Methyl hexanoate","cas":"106-70-7","state":"Liquid","melting_point":"-71 oC","description":"Methyl hexanoate is a volatile methyl ester found in wine and produced during fermentation by yeast. Methyl esters are formed by the reaction of methanol with a fatty acid. Methyl ester are far less common than ethyl esters that are produced from ethanol.","experimental_water_solubility":"1.33 mg/mL at 20 oC [YALKOWSKY,SH \u0026 DANNENFELSER,RM (1992)]","experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"7824","cs_id":"7536","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"methyl hexanoate","traditional_iupac":"methyl hexanoate","logp":"1.9567901836666666","pka":null,"alogps_solubility":"2.24e+00 g/l","alogps_logp":"2.38","alogps_logs":"-1.76","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"5","polar_surface_area":"26.3","refractivity":"35.8427","polarizability":"15.273001681417906","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.023980600564143","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":["1-hexanoate","1-pentacarboxylate","1-pentanecarboxylate","butylacetate","caproate","Caproic acid methyl ester","capronate","Hexanoic acid, methyl ester","hexoate","hexylate","Methyl caproate","Methyl capronate","Methyl ester of hexanoic acid","Methyl hexoate","Methyl hexylate","Methyl n-hexanoate","Methyl n-hexoate","n-caproate","n-Caproic acid methyl ester","n-hexanoate","n-hexoate","n-hexylate","nPnCO2 anion","pentanecarboxylate","pentylformate"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":20151225,"citation":"Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). \"A new process for wine production by penetration of yeast in uncrushed frozen grapes.\" Appl Biochem Biotechnol 162:1109-1121."}],"proteins":[]}