{"ymdb_id":"YMDB01339","created_at":"2011-07-25T20:19:35.000Z","updated_at":"2016-09-12T20:54:12.000Z","name":"Methyl octanoate","cas":"111-11-5","state":"Liquid","melting_point":null,"description":"Methyl octanoate 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. It is responsible for orange like aromas in Muscat and Riesling wines.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"8091","cs_id":"7800","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"methyl octanoate","traditional_iupac":"methyl octanoate","logp":"2.8459275136666657","pka":null,"alogps_solubility":"1.47e-01 g/l","alogps_logp":"3.54","alogps_logs":"-3.03","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"7","polar_surface_area":"26.3","refractivity":"45.044700000000006","polarizability":"19.4362771674597","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.023980613668972","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-heptanecarboxylate","caprylate","Caprylic acid methyl ester","Methyl caprylate","Methyl ester octanoic acid","Methyl ester of octanoic acid","Methyl n-octanoate","n-caprylate","n-Caprylic acid methyl ester","n-octanoate","n-octoate","n-octylate","Octanoic acid methyl ester","octanoic acid, ion(1-)","Octanoic acid, methyl ester","octylate"],"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":[]}