{"ymdb_id":"YMDB01399","created_at":"2011-07-25T20:32:59.000Z","updated_at":"2016-09-08T18:36:38.000Z","name":"butyl butanoate","cas":"109-21-7","state":"Liquid","melting_point":"-91.5 oC","description":"Butyl butyrate, or butyl butanoate, is an organic compound that is an ester formed by the condensation of butyric acid and n-butanol. It is a clear, colorless liquid that is insoluble in water, but miscible with ethanol and diethyl ether. [Wikipedia]","experimental_water_solubility":"0.5 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":"7983","cs_id":"7694","foodb_id":null,"wikipedia_link":"butyl_butanoate","biocyc_id":null,"iupac":"butyl butanoate","traditional_iupac":"butyl butyrate","logp":"2.391551868333333","pka":null,"alogps_solubility":"1.36e+00 g/l","alogps_logp":"2.82","alogps_logs":"-2.02","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"6","polar_surface_area":"26.3","refractivity":"40.514300000000006","polarizability":"17.34434242152357","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.032619365198107","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-Butyl butyrate","Butanoic acid, butyl ester","Butyl butylate","Butyl butyrate","Butyl ester of butanoic acid","Butyl n-butyrate","Butyric acid, butyl ester","n-Butyl butanoate","n-Butyl butyrate","n-Butyl n-butanoate","n-Butyl n-butyrate","n-Butyric acid n-butyl ester"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":12236692,"citation":"Patel, S., Shibamoto, T. (2002). \"Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine.\" J Agric Food Chem 50:5649-5653."}],"proteins":[]}