1.0 2016-09-30 23:19:33 UTC 2020-06-04 18:59:19 UTC BMDB0006006 BMDB06006 Isobutanol Isobutanol, also known as isobutyl alcohol or 2-methylpropanol, 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, isobutanol is considered to be a fatty alcohol lipid molecule. Isobutanol exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Isobutanol exists in all eukaryotes, ranging from yeast to humans. 1-Hydroxymethylpropane 2-Methyl-1-propanol 2-Methylpropanol I-butanol I-butyl alcohol IBA Iso-butyl alcohol Iso-C4H9OH Isobutyl alcohol Isobutylalkohol Isopropylcarbinol 2-Methyl propanol 2-Methyl-1-propanyl alcohol 2-Methylpropan-1-ol 2-MethylpropanoI 2-Methylpropanol-1 2-Methylpropyl alcohol Alcool isobutylique Isopropyl carbitol Methyl-2 propanol-1 Isobutyl alcohol, aluminum salt Isobutyl alcohol, sodium salt Isobutyl alcohol, titanium (+4) salt Isobutanol C4H10O 74.1216 74.073164942 2-methylpropan-1-ol isobutanol 78-83-1 CC(C)CO InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 ZXEKIIBDNHEJCQ-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 small molecule alkyl alcohol primary alcohol Liquid melting_point -108 °C water_solubility 85 mg/mL at 25 °C logp 0.76 HANSCH,C ET AL. (1995) logp 0.60 ALOGPS logs 0.28 ALOGPS logp 0.73 ChemAxon pka_strongest_acidic 17.33 ChemAxon pka_strongest_basic -1.8 ChemAxon iupac 2-methylpropan-1-ol ChemAxon average_mass 74.1216 ChemAxon mono_mass 74.073164942 ChemAxon smiles CC(C)CO ChemAxon formula C4H10O ChemAxon inchi InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 ChemAxon inchikey ZXEKIIBDNHEJCQ-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 22.01 ChemAxon polarizability 9.07 ChemAxon rotatable_bond_count 1 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::CMs 3292 Specdb::CMs 26820 Specdb::CMs 26961 Specdb::CMs 28645 Specdb::CMs 38930 Specdb::CMs 99916 Specdb::CMs 99917 Specdb::CMs 99918 Specdb::CMs 133904 Specdb::CMs 141638 Specdb::EiMs 1663 Specdb::MsIr 2329 Specdb::MsIr 2330 Specdb::MsIr 2331 Specdb::MsMs 20228 Specdb::MsMs 20229 Specdb::MsMs 20230 Specdb::MsMs 21779 Specdb::MsMs 21780 Specdb::MsMs 21781 Specdb::MsMs 2800879 Specdb::MsMs 2800880 Specdb::MsMs 2800881 Specdb::MsMs 2877248 Specdb::MsMs 2877249 Specdb::MsMs 2877250 Specdb::NmrOneD 3982 Specdb::NmrOneD 4266 Specdb::NmrOneD 246968 Specdb::NmrOneD 246969 Specdb::NmrOneD 246970 Specdb::NmrOneD 246971 Specdb::NmrOneD 246972 Specdb::NmrOneD 246973 Specdb::NmrOneD 246974 Specdb::NmrOneD 246975 Specdb::NmrOneD 246976 Specdb::NmrOneD 246977 Specdb::NmrOneD 246978 Specdb::NmrOneD 246979 Specdb::NmrOneD 246980 Specdb::NmrOneD 246981 Specdb::NmrOneD 246982 Specdb::NmrOneD 246983 Specdb::NmrOneD 246984 Specdb::NmrOneD 246985 Specdb::NmrOneD 246986 Specdb::NmrOneD 246987 Milk 0.000695 +/- 0.000417 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 0.00111 +/- 0.00167 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 0.00764 +/- 0.0124 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 FDB003274 6312 6560 C14710 46645 C00050470 ISOBUTANOL Isobutanol 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