{"ymdb_id":"YMDB01412","created_at":"2011-07-25T20:34:35.000Z","updated_at":"2016-09-08T18:36:39.000Z","name":"2-methylbutyl octanoate","cas":"105-37-3","state":"Liquid","melting_point":"-73.9 oC","description":"Ethyl propionate (2-methylbutyl octanoate) is a compound identified in sparkling wine and lees and produced during fermentation.","experimental_water_solubility":"19.2 mg/mL at 20 oC [YALKOWSKY,SH \u0026 DANNENFELSER,RM (1992)]","experimental_logp_hydrophobicity":"1.21 [HANSCH,C ET AL. (1995)]","location":"extracellular","synthesis_reference":null,"chebi_id":"17272","hmdb_id":null,"kegg_id":null,"pubchem_id":"22212144","cs_id":"462012","foodb_id":null,"wikipedia_link":"Ethyl_propionate","biocyc_id":null,"iupac":"2-methylbutyl octanoate","traditional_iupac":"2-methylbutyl octanoate","logp":"4.534799354666667","pka":null,"alogps_solubility":"5.48e-03 g/l","alogps_logp":"5.01","alogps_logs":"-4.59","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"10","polar_surface_area":"26.3","refractivity":"63.3899","polarizability":"27.367467469008957","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.033314920767205","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","octylate"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":21073195,"citation":"Gallardo-Chacon, J. J., Vichi, S., Lopez-Tamames, E., Buxaderas, S. (2010). \"Changes in the Sorption of Diverse Volatiles by Saccharomyces cerevisiae Lees during Sparkling Wine Aging.\" J Agric Food Chem :."},{"pubmed_id":10092594,"citation":"Jones, J. M., Nau, K., Geraghty, M. T., Erdmann, R., Gould, S. J. (1999). \"Identification of peroxisomal acyl-CoA thioesterases in yeast and humans.\" J Biol Chem 274:9216-9223."}],"proteins":[]}