{"ymdb_id":"YMDB01320","created_at":"2011-07-25T20:17:06.000Z","updated_at":"2016-09-08T18:36:31.000Z","name":"isobutanoic acid","cas":"79-31-2","state":"Liquid","melting_point":"-46 oC","description":"Isobutyric acid (2-methylpropanoic acid) is an intermediate product of the catabolism of valine to isobutyl alcohol in S. cerevisiae.","experimental_water_solubility":"167 mg/mL at 20 oC [YALKOWSKY,SH \u0026 DANNENFELSER,RM (1992)]","experimental_logp_hydrophobicity":"0.94 [SANGSTER (1993)]","location":"extracellular","synthesis_reference":"Wang, Hengxiu; Chen, Weibin; Zhao, Dehua; Zhang, Jianbin.  Preparation of isobutyric acid.    Faming Zhuanli Shenqing Gongkai Shuomingshu  (2003),     5 pp.","chebi_id":"16135","hmdb_id":"HMDB01873","kegg_id":"C02632","pubchem_id":"6590","cs_id":"6341","foodb_id":null,"wikipedia_link":"Isobutyric acid","biocyc_id":"ISOBUTANOATE","iupac":"2-methylpropanoic acid","traditional_iupac":"isobutyric acid","logp":"1.020176411","pka":null,"alogps_solubility":"1.97e+02 g/l","alogps_logp":"0.78","alogps_logs":"0.35","acceptor_count":"2","donor_count":"1","rotatable_bond_count":"1","polar_surface_area":"37.3","refractivity":"21.845100000000002","polarizability":"9.116588155592677","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":null,"pka_strongest_acidic":"4.866878196732949","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["2-METHYL-PROPIONIC ACID","2-Methylpropanoate","2-Methylpropanoic acid","2-Methylpropionate","2-Methylpropionic acid","2-Methylpropionsaeure","2,2-dimethylacetic acid","a-Methylpropanoate","a-Methylpropanoic acid","a-Methylpropionate","a-Methylpropionic acid","Acetic acid, dimethyl-","alpha-isobutyric acid","alpha-Methylpropanoate","alpha-Methylpropanoic acid","alpha-Methylpropionate","alpha-Methylpropionic acid","Dimethylacetate","Dimethylacetic acid","dimethylethanoic acid","i-Butyrate","i-Butyric acid","iso-Butyrate","iso-Butyric acid","iso-C3H7COOH","Isobutanoate","isobutanoic acid","Isobuttersaeure","Isobutyrate","isobutyric acid","Isopropylformate","Isopropylformic acid","Kyselina isomaselna","Methyl propanoic acid","Methylpropionic acid","perisobutyric acid","Propanoic acid, 2-methyl-","Propionic acid, 2-methyl-","valerianic acid"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":5001201,"citation":"Patching, J. W., Rose, A. H. (1971). \"Cold osmotic shock in Saccharomyces cerevisiae.\" J Bacteriol 108:451-458."},{"pubmed_id":10552428,"citation":"Antonelli, A., Castellari, L., Zambonelli, C., Carnacini, A. (1999). \"Yeast influence on volatile composition of wines.\" J Agric Food Chem 47:1139-1144."},{"pubmed_id":9748245,"citation":"Dickinson, J. R., Harrison, S. J., Hewlins, M. J. (1998). \"An investigation of the metabolism of valine to isobutyl alcohol in Saccharomyces cerevisiae.\" J Biol Chem 273:25751-25756."},{"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":[]}