{"ymdb_id":"YMDB16002","created_at":"2016-08-03T23:51:38.000Z","updated_at":"2016-09-10T00:52:22.000Z","name":"Ethyl isohexanoate","cas":null,"state":null,"melting_point":null,"description":"Ethyl isohexanoate, or ethyl 4-methylpentanoate is used as a food additive [EAFUS] (\"EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]\"). Ethyl 4-methylpentanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.","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":"ethyl 4-methylpentanoate","traditional_iupac":"ethyl 4-methylpentanoate","logp":"2.156048569666666","pka":null,"alogps_solubility":"1.59e+00 g/l","alogps_logp":"2.64","alogps_logs":"-1.96","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"5","polar_surface_area":"26.3","refractivity":"40.538900000000005","polarizability":"17.24563256576178","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.032228778584181","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":[],"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":[]}