{"ymdb_id":"YMDB01360","created_at":"2011-07-25T20:22:16.000Z","updated_at":"2016-09-08T18:36:35.000Z","name":"Propyl octanoate","cas":"624-13-5","state":"Liquid","melting_point":"-46.2 oC","description":"Propyl octanoate is a volatile propyl ester found in wine and produced during fermentation by yeast. Propyl esters are formed by the reaction of propanol with a fatty acid. Propyl ester are far less common than ethyl esters that are produced from ethanol.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"69351","cs_id":"62560","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"propyl octanoate","traditional_iupac":"octanoic acid, propyl ester","logp":"3.725257863333333","pka":null,"alogps_solubility":"3.44e-02 g/l","alogps_logp":"4.30","alogps_logs":"-3.73","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"9","polar_surface_area":"26.3","refractivity":"54.3173","polarizability":"23.56590562980543","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.032707675067239","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"1","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-heptanecarboxylate","caprylate","n-caprylate","n-octanoate","n-octoate","n-octylate","n-Propyl n-octanoate","n-propyl octanoate","octanoic acid, ion(1-)","Octanoic acid, propyl 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":[]}