{"ymdb_id":"YMDB01395","created_at":"2011-07-25T20:32:29.000Z","updated_at":"2016-09-08T18:36:38.000Z","name":"1-propanol","cas":"71-23-8","state":"Liquid","melting_point":"-126.1 oC","description":"1-Propanol is a primary alcohol with the molecular formula of C3H8O, and a structural formula of CH3CH2CH2OH. It is also known as propan-1-ol, 1-propyl alcohol, n-propyl alcohol, n-propanol, or simply propanol. It is an isomer of isopropanol (2-propanol). It is used as a solvent in the pharmaceutical industry, and for resins and cellulose esters. It is formed naturally in small amounts during many fermentation processes. [Wikipedia]","experimental_water_solubility":"1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)]","experimental_logp_hydrophobicity":"0.25 [HANSCH,C ET AL. (1995)]","location":"extracellular","synthesis_reference":"Ito, Kenji; Katao, Masaaki.  Process for manufacturing propylene oxide and propyl alcohol.    Jpn. Kokai Tokkyo Koho  (2003),     4 pp. ","chebi_id":"28831","hmdb_id":"HMDB00820","kegg_id":"C05979","pubchem_id":"1031","cs_id":"1004","foodb_id":null,"wikipedia_link":"Propan-1-ol","biocyc_id":"PROPANOL","iupac":"propan-1-ol","traditional_iupac":"propanol","logp":"0.3607532809999999","pka":null,"alogps_solubility":"3.91e+02 g/l","alogps_logp":"0.21","alogps_logs":"0.81","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"1","polar_surface_area":"20.23","refractivity":"17.5339","polarizability":"7.234838991701065","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-1.9910877628217039","pka_strongest_acidic":"16.846621484175344","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-Hydroxypropane","1-Propanol","1-Propyl alcohol","Alcool propilico","Alcool propylique","ethyl carbinol","Ethylcarbinol","Hydroxypropane","n-C3H7OH","n-Propan-1-ol","n-Propanol","n-Propyl alcohol","n-Propyl alkohol","n-Propylalkohol","Optal","Osmosol extra","Propan-1-ol","Propane-1-ol","Propanol","Propanol-1","Propanole","Propanolen","Propanoli","Propyl alcohol","Propylan-propyl alcohol","Propylic alcohol","Propylowy alkohol"],"pathways":[{"name":"Glycerolipid metabolism","kegg_map_id":"00561"}],"growth_conditions":[],"references":[{"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":[]}