{"ymdb_id":"YMDB01484","created_at":"2011-07-25T20:44:17.000Z","updated_at":"2016-09-08T18:36:44.000Z","name":"Pentanoic acid","cas":"109-52-4","state":"Liquid","melting_point":"-34 oC","description":"Valeric acid (pentanoic acid) is a straight-chain alkyl carboxylic acid with a very unpleasant odor. It is found naturally in the perennial flowering plant valerian (Valeriana officinalis), from which it gets its name. Volatile esters of valeric acid tend to have pleasant odors and are used in perfumes and cosmetics. Ethyl valerate and pentyl valerate are used as food additives because of their fruity flavors.","experimental_water_solubility":"24 mg/mL at 25 oC [YALKOWSKY,SH \u0026 HE,Y (2003)]","experimental_logp_hydrophobicity":"1.39 [HANSCH,C ET AL. (1995)]","location":null,"synthesis_reference":"Ruiz, Maria Olga; Cabezas, Jose Luis; Escudero, Isabel; Coca, Jose.  Valeric acid extraction with tri-n-butyl phosphate impregnated in a macroporous resin: II. Studies in fixed bed columns.    Journal of Chemical Technology and Biotechnology  (2006),  81(","chebi_id":"17418","hmdb_id":"HMDB00892","kegg_id":"C00803","pubchem_id":"7991","cs_id":"7701","foodb_id":"FDB003230","wikipedia_link":"Valeric_acid","biocyc_id":null,"iupac":"pentanoic acid","traditional_iupac":"N-valeric acid","logp":"1.3663274626666666","pka":null,"alogps_solubility":"4.03e+01 g/l","alogps_logp":"1.34","alogps_logs":"-0.40","acceptor_count":"2","donor_count":"1","rotatable_bond_count":"3","polar_surface_area":"37.3","refractivity":"26.4726","polarizability":"11.225059262005129","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":null,"pka_strongest_acidic":"5.013807378650193","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-Butanecarboxylate","1-Butanecarboxylic acid","1-pentanoate","1-pentanoic acid","Butanecarboxylate","Butanecarboxylic acid","CH3-[CH2]3-COOH","Kyselina valerova","n-BuCOOH","n-C4H9COOH","n-Pentanoate","n-Pentanoic acid","n-Valerate","n-valeric acid","Pentanoate","Pentanoic acid","pentoate","pentoic acid","Propylacetate","Propylacetic acid","Valerate","Valerianate","Valerianic acid","Valeriansaeure","Valeriansaure","Valeric acid","Valeric acid normal","Valeric acid, n-","Valeric acid, normal"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":null,"citation":"Yannai S. Dictionary of food compounds with CD-ROM: additives, flavors, and ingredients. Chapman \u0026 Hall/CRC; 2004."}],"proteins":[]}