1.0 2016-09-30 23:09:14 UTC 2020-06-04 18:58:12 UTC BMDB0004327 BMDB04327 1-Butanol 1-Butanol, also known as 1-butyl alcohol or N-butan-1-ol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, 1-butanol is considered to be a fatty alcohol lipid molecule. 1-Butanol exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. 1-Butanol exists in all living species, ranging from bacteria to humans. 1-Butanol has been found to be associated with several diseases known as diabetes mellitus type 2, nonalcoholic fatty liver disease, irritable bowel syndrome, and ulcerative colitis; also 1-butanol has been linked to the inborn metabolic disorders including celiac disease. 1-Butyl alcohol 1-Hydroxybutane BuOH N-Butan-1-ol N-Butanol N-Butyl alcohol N-Butylalkohol Propyl carbinol Butan-1-ol Butanol Butyl alcohol Butyl hydroxide Hemostyp Methylolpropane Propylcarbinol Alcohol, N-butyl N Butyl alcohol Alcohol, butyl 1 Butanol N Butanol 1-Butanol C4H10O 74.1216 74.073164942 butan-1-ol butanol 71-36-3 CCCCO InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 LRHPLDYGYMQRHN-UHFFFAOYSA-N belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Primary alcohols Hydrocarbon derivatives Aliphatic acyclic compound Hydrocarbon derivative Primary alcohol Aliphatic acyclic compounds Fatty alcohols a primary alcohol alkyl alcohol primary alcohol Liquid melting_point -89.8 °C water_solubility 63.2 mg/mL at 25 °C logp 0.88 HANSCH,C ET AL. (1995) logp 0.84 ALOGPS logs 0.33 ALOGPS logp 0.81 ChemAxon pka_strongest_acidic 16.95 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac butan-1-ol ChemAxon average_mass 74.1216 ChemAxon mono_mass 74.073164942 ChemAxon smiles CCCCO ChemAxon formula C4H10O ChemAxon inchi InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 ChemAxon inchikey LRHPLDYGYMQRHN-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 22.13 ChemAxon polarizability 9.21 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1932 Specdb::NmrOneD 1997 Specdb::NmrOneD 3966 Specdb::NmrOneD 4250 Specdb::NmrOneD 5023 Specdb::NmrOneD 5024 Specdb::EiMs 1578 Specdb::MsIr 2193 Specdb::MsIr 2194 Specdb::MsIr 2195 Specdb::CMs 3406 Specdb::CMs 26819 Specdb::CMs 27168 Specdb::CMs 28644 Specdb::CMs 38755 Specdb::CMs 99853 Specdb::CMs 99854 Specdb::CMs 99855 Specdb::CMs 135387 Specdb::CMs 143121 Specdb::MsMs 6426 Specdb::MsMs 6427 Specdb::MsMs 6428 Specdb::MsMs 20735 Specdb::MsMs 20736 Specdb::MsMs 20737 Specdb::MsMs 20948 Specdb::MsMs 20949 Specdb::MsMs 20950 Specdb::MsMs 22286 Specdb::MsMs 22287 Specdb::MsMs 22288 Specdb::MsMs 22499 Specdb::MsMs 22500 Specdb::MsMs 22501 Specdb::MsMs 2828244 Specdb::MsMs 2828245 Specdb::MsMs 2828246 Specdb::MsMs 2851075 Specdb::MsMs 2851076 Specdb::MsMs 2851077 Epidermis Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Fibroblasts Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Milk 0.00139 +/- 0.00208 uM In raw milk samples for diets based on grass silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.000278 +/- 0.000695 uM In raw milk samples for diets based on maize silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.00236 +/- 0.00292 uM In raw milk samples for diets based on hay Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Pancreas Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Spleen Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB031032 258 28885 263 C06142 DB02145 1BO C00035814 BUTANOL N-Butanol 7052 Tsuchida, Takashi; Sakuma, Shuji. Ethanol to 1-butanol on hydroxyapatite. Shokubai (2007), 49(3), 238-243. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694