{"ymdb_id":"YMDB01337","created_at":"2011-07-25T20:19:19.000Z","updated_at":"2016-09-08T18:36:33.000Z","name":"2-Heptanone","cas":"110-43-0","state":"Liquid","melting_point":"-35 oC","description":"2-Heptanone is a volatile compound found in wine and produced during fermentation. It is responsible for blue cheese aromas.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":"1.98 [HANSCH,C ET AL. (1995)]","location":"extracellular","synthesis_reference":"Johnson, J. R.; Hager, F. D.  Methyl amyl ketone.    Organic Syntheses  (1927),  7  60-2.  CODEN: ORSYAT  ISSN:0078-6209.  CAN 21:32500  AN 1927:32500","chebi_id":"5672","hmdb_id":"HMDB03671","kegg_id":"C08380","pubchem_id":"8051","cs_id":"7760","foodb_id":null,"wikipedia_link":"2-Heptanone","biocyc_id":null,"iupac":"heptan-2-one","traditional_iupac":"2-heptanone","logp":"2.140521650333333","pka":null,"alogps_solubility":"2.26e+00 g/l","alogps_logp":"1.92","alogps_logs":"-1.70","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"4","polar_surface_area":"17.07","refractivity":"34.6247","polarizability":"14.314468281537355","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.270866222403733","pka_strongest_acidic":"19.64344979346997","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-Methylhexanal","2-Heptanal","2-Heptanone","2-Ketoheptane","2-Oxoheptane","Amyl methyl ketone","Amyl-methyl-cetone","Butylacetone","Heptan-2-one","heptanone-2","Ketone C-7","Ketone, methyl pentyl","MAK","Methyl amyl ketone","Methyl n-amyl ketone","Methyl n-pentyl ketone","Methyl pentyl ketone","Methyl-amyl-cetone","n-Amyl methyl ketone","n-C5H11COCH3","n-Pentyl methyl ketone","Pentyl methyl ketone"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":20151225,"citation":"Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). \"A new process for wine production by penetration of yeast in uncrushed frozen grapes.\" Appl Biochem Biotechnol 162:1109-1121."}],"proteins":[]}