{"ymdb_id":"YMDB01343","created_at":"2011-07-25T20:20:04.000Z","updated_at":"2016-09-08T18:36:34.000Z","name":"2-Heptanol","cas":"543-49-7","state":"Solid","melting_point":"","description":"2-Heptanol is a chemical compound which is an isomer of heptanol. It is a secondary alcohol with the hydroxyl on the second carbon of the straight seven-carbon chain. [Wikipedia]","experimental_water_solubility":"3.27 mg/mL at 25 oC [EPA]","experimental_logp_hydrophobicity":"2.31 [HANSCH,C ET AL. (1995)]","location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"10976","cs_id":"10511","foodb_id":null,"wikipedia_link":"2-Heptanol","biocyc_id":null,"iupac":"heptan-2-ol","traditional_iupac":"2-heptanol","logp":"2.1110343006666668","pka":null,"alogps_solubility":"4.54e+00 g/l","alogps_logp":"2.34","alogps_logs":"-1.41","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"4","polar_surface_area":"20.23","refractivity":"35.7557","polarizability":"15.098885129828517","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-1.6252290606963662","pka_strongest_acidic":"17.68306113238142","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["2-Heptyl alcohol","2-Hydroxyheptane","Amyl methyl carbinol","CH3(CH2)4CHOHCH3","Heptan-2-ol","Heptanol-2","Methyl amyl carbinol","n-Heptan-2-ol","s-Heptyl alcohol"],"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":[]}