1.0 2016-09-30 22:37:41 UTC 2020-06-04 20:14:37 UTC BMDB0000863 BMDB00863 Isopropyl alcohol Isopropyl alcohol, also known as isopropanol or avantin, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Isopropyl alcohol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Isopropyl alcohol exists in all living species, ranging from bacteria to humans. Isopropyl alcohol is a potentially toxic compound. 1-Methylethanol 1-Methylethyl alcohol 2-Hydroxypropane 2-Propanol I-propanol I-propylalkohol IPA Isopropanol Isopropylalkohol Sec-propanol Isopro 2-Propyl alcohol Alcojel Alkolave Avantin Avantine Hartosol Lavaco Petrohol Takineocol Alcohol, isopropyl Alcohol, rubbing Rubbing alcohol 2 Propanol ISOPROPYL alcohol C3H8O 60.095 60.057514878 propan-2-ol isopropyl alcohol 67-63-0 CC(C)O InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 KFZMGEQAYNKOFK-UHFFFAOYSA-N belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols Hydrocarbon derivatives Aliphatic acyclic compound Hydrocarbon derivative Secondary alcohol Aliphatic acyclic compounds a small molecule secondary alcohol Liquid water_solubility 1000.0 mg/mL logp 0.05 HANSCH,C ET AL. (1995) logp 0.04 ALOGPS logs 0.80 ALOGPS logp 0.25 ChemAxon pka_strongest_acidic 17.26 ChemAxon pka_strongest_basic -1.8 ChemAxon iupac propan-2-ol ChemAxon average_mass 60.095 ChemAxon mono_mass 60.057514878 ChemAxon smiles CC(C)O ChemAxon formula C3H8O ChemAxon inchi InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 ChemAxon inchikey KFZMGEQAYNKOFK-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 17.43 ChemAxon polarizability 7.14 ChemAxon rotatable_bond_count 0 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::EiMs 67 Specdb::MsIr 923 Specdb::MsIr 924 Specdb::MsIr 925 Specdb::NmrTwoD 1515 Specdb::NmrOneD 1573 Specdb::NmrOneD 2576 Specdb::NmrOneD 3272 Specdb::CMs 3273 Specdb::CMs 26818 Specdb::CMs 27104 Specdb::CMs 27105 Specdb::CMs 27106 Specdb::CMs 27235 Specdb::CMs 28643 Specdb::CMs 28848 Specdb::CMs 37811 Specdb::CMs 99617 Specdb::CMs 99618 Specdb::CMs 99619 Specdb::CMs 99620 Specdb::CMs 99621 Specdb::CMs 99622 Specdb::CMs 99623 Specdb::CMs 173018 Specdb::CMs 1080370 Specdb::MsMs 1217 Specdb::MsMs 1218 Specdb::MsMs 1219 Specdb::MsMs 4735 Specdb::MsMs 4736 Specdb::MsMs 4737 Specdb::MsMs 4738 Specdb::MsMs 9596 Specdb::MsMs 9597 Specdb::MsMs 9598 Specdb::MsMs 16268 Specdb::MsMs 16269 Specdb::MsMs 16270 Specdb::MsMs 3049220 Specdb::MsMs 3049221 Specdb::MsMs 3049222 Specdb::MsMs 3117413 Specdb::MsMs 3117414 Specdb::MsMs 3117415 Blood Detected by NMR De Buck J, Shaykhutdinov R, Barkema HW, Vogel HJ: Metabolomic profiling in cattle experimentally infected with Mycobacterium avium subsp. paratuberculosis. PLoS One. 2014 Nov 5;9(11):e111872. doi: 10.1371/journal.pone.0111872. eCollection 2014. 25372282 Blood 2 +/- 1 uM By NMR Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 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 Milk 1.7 +/- 0.1 uM 1% milk by NMR Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 1.7 +/- 0.1 uM 2% milk by NMR Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 1.8 +/- 0.1 uM 3.25% milk by NMR Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 1.9 +/- 0.3 uM Skim milk by NMR Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 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 Platelet 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 Ruminal Fluid 44.1 +/- 27.5 uM Graulet B, Richard C, Robert JC: Methionine availability in plasma of dairy cows supplemented with methionine hydroxy analog isopropyl ester. J Dairy Sci. 2005 Oct;88(10):3640-9. doi: 10.3168/jds.S0022-0302(05)73049-6. 16162538 Ruminal Fluid 14-70 uM By NMR O'Callaghan TF, Vazquez-Fresno R, Serra-Cayuela A, Dong E, Mandal R, Hennessy D, McAuliffe S, Dillon P, Wishart DS, Stanton C, Ross RP: Pasture Feeding Changes the Bovine Rumen and Milk Metabolome. Metabolites. 2018 Apr 6;8(2). pii: metabo8020027. doi: 10.3390/metabo8020027. 29642378 Ruminal Fluid 103 +/- 45 uM By NMR Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 FDB008282 3644 DB02325 3776 C01845 17824 Isopropyl_Alcohol C00048438 ISO-PROPANOL 4192 Gu, Xiaoyan; Wu, Xiaolan; Ma, Guangyu. Process for preparation of hyper pure isopropyl alcohol. Faming Zhuanli Shenqing Gongkai Shuomingshu (2005), 6 pp. A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)