{"ymdb_id":"YMDB01431","created_at":"2011-07-25T20:37:00.000Z","updated_at":"2016-09-08T18:36:40.000Z","name":"2-acetylthiophene","cas":"88-15-3","state":"Liquid","melting_point":"10.5 oC","description":"Volatile aroma compound found in yeast extracts","experimental_water_solubility":"14 mg/mL at 30 oC [BEILSTEIN]","experimental_logp_hydrophobicity":"1.25 [HANSCH,C ET AL. (1995)]","location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"6920","cs_id":"6654","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"1-(thiophen-2-yl)ethan-1-one","traditional_iupac":"2-acetylthiophene","logp":"1.4437747076666667","pka":null,"alogps_solubility":"9.14e-01 g/l","alogps_logp":"1.28","alogps_logs":"-2.14","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"1","polar_surface_area":"17.07","refractivity":"33.3507","polarizability":"12.717966707681217","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.809546142304336","pka_strongest_acidic":"14.958114479013645","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-(2-Thienyl)ethanone","2-acethylthiophene","2-Acetothienone","2-Acetothiophene","2-Acetylthiophen","2-Thienyl methyl ketone","Ethanone, 1-(2-thienyl)-","Ketone, methyl 2-thienyl","Methyl 2-thienyl ketone"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":16968089,"citation":"Mahadevan, K., Farmer, L. (2006). \"Key odor impact compounds in three yeast extract pastes.\" J Agric Food Chem 54:7242-7250."}],"proteins":[]}