{"ymdb_id":"YMDB15930","created_at":"2016-08-03T23:49:10.000Z","updated_at":"2016-09-11T18:50:44.000Z","name":"2-Ethylhexanoic acid","cas":null,"state":null,"melting_point":null,"description":"2-Ethylhexanoic acid belongs to the class of chemical entities known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"2-ethylhexanoic acid","traditional_iupac":"2-ethylhexanoic acid","logp":"2.7984510709999997","pka":null,"alogps_solubility":"2.07e+00 g/l","alogps_logp":"2.61","alogps_logs":"-1.84","acceptor_count":"2","donor_count":"1","rotatable_bond_count":"5","polar_surface_area":"37.3","refractivity":"40.2491","polarizability":"16.993637297134896","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":null,"pka_strongest_acidic":"5.144522018593806","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":19845354,"citation":"Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). \"Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning.\" J Agric Food Chem. 2009 Nov 11;57(21):10313-22."}],"proteins":[]}