{"ymdb_id":"YMDB00808","created_at":"2011-05-29T18:54:44.000Z","updated_at":"2016-09-08T18:35:55.000Z","name":"octan-1-ol","cas":"111-87-5","state":"Liquid","melting_point":"-15.5 oC","description":"Octanol is a straight chain fatty alcohol. Although the term octanol usually refers exclusively to the primary alcohol 1-octanol, there are other less common isomers of octanol such as the secondary alcohols 2-octanol, 3-octanol and 4-octanol. Octanol occurs naturally in the form of esters in some essential oils.","experimental_water_solubility":"0.54 mg/mL at 25 oC [BARTON,AFM (1984)]","experimental_logp_hydrophobicity":"3.00 [HANSCH,C ET AL. (1995)]","location":"extracellular","synthesis_reference":"Hagiwara, Nobue; Takahashi, Shigetoshi; Shibano, Toshishige.  n-Octanol.    Jpn. Tokkyo Koho  (1977),     3 pp.","chebi_id":"16188","hmdb_id":"HMDB01183","kegg_id":"C00756","pubchem_id":"957","cs_id":"932","foodb_id":null,"wikipedia_link":"Octanol","biocyc_id":"OCTANOL","iupac":"octan-1-ol","traditional_iupac":"octanol","logp":"2.5835966059999995","pka":null,"alogps_solubility":"5.32e-01 g/l","alogps_logp":"3.21","alogps_logs":"-2.39","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"6","polar_surface_area":"20.23","refractivity":"40.5389","polarizability":"17.421263215803002","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-1.9922594096605422","pka_strongest_acidic":"16.843942821992357","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-Hydroxyoctane","1-Octanol","1-Octyl alcohol","1-Oktanol","2-Capryl alcohol","2-Octanol","Alcohol C-8","Alfol 8","Capryl alcohol","Caprylic alcohol","DL-2-Octanol","Epal 8","Heptyl carbinol","Hexyl methyl carbinol","Lorol 20","Lorol C8","n-Heptyl carbinol","n-Octan-1-ol","n-Octanol","n-Octyl alcohol","N-octyl-alcohol","OCTAN-1-OL","Octan-2-ol","Octanol","Octanol (VAN)","Octanol-(1)","Octilin","Octyl alcohol","Octyl alcohol normal-primary","Octyl alcohol, normal-primary","octyl-alcohol","Prim-n-octyl alcohol","Primary octyl alcohol"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":21062828,"citation":"Scheer, M., Grote, A., Chang, A., Schomburg, I., Munaretto, C., Rother, M., Sohngen, C., Stelzer, M., Thiele, J., Schomburg, D. (2011). \"BRENDA, the enzyme information system in 2011.\" Nucleic Acids Res 39:D670-D676."},{"pubmed_id":4308448,"citation":"Roche, B., Azoulay, E. (1969). \"[Regulation of the alcohol dehydrogenases Saccharomyces cerevisiae].\" Eur J Biochem 8:426-434."},{"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."},{"pubmed_id":12236692,"citation":"Patel, S., Shibamoto, T. (2002). \"Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine.\" J Agric Food Chem 50:5649-5653."}],"proteins":[]}