1.0 2010-04-08 22:14:39 UTC 2015-07-21 06:39:54 UTC FDB019897 3-Mercapto-2-butanol Flavouring ingredient 2-Butanol, 3-mercapto- 2-Hydroxy-3-butanethiol 2-Mercapto-3-butanol 3-Hydroxy-2-butanethiol 3-Mercapto-2-butanol, mixture of isomers FEMA 3502 C4H10OS 106.187 106.045235632 3-sulfanylbutan-2-ol 3-sulfanylbutan-2-ol 54812-86-1 CC(O)C(C)S InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3 MJQWABQELVFQJL-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). Secondary alcohols Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aliphatic acyclic compounds Alkylthiols Hydrocarbon derivatives Aliphatic acyclic compound Alkylthiol Hydrocarbon derivative Organosulfur compound Secondary alcohol logp 1.06 ALOGPS logs -0.96 ALOGPS solubility 1.17e+01 g/l ALOGPS logp 0.69 ChemAxon pka_strongest_acidic 9.84 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3-sulfanylbutan-2-ol ChemAxon average_mass 106.187 ChemAxon mono_mass 106.045235632 ChemAxon smiles CC(O)C(C)S ChemAxon formula C4H10OS ChemAxon inchi InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3 ChemAxon inchikey MJQWABQELVFQJL-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 29.55 ChemAxon polarizability 11.79 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9498 Specdb::CMs 46703 Specdb::CMs 146373 Specdb::NmrOneD 38882 Specdb::NmrOneD 38883 Specdb::NmrOneD 38884 Specdb::NmrOneD 38885 Specdb::NmrOneD 38886 Specdb::NmrOneD 38887 Specdb::NmrOneD 38888 Specdb::NmrOneD 38889 Specdb::NmrOneD 38890 Specdb::NmrOneD 38891 Specdb::NmrOneD 38892 Specdb::NmrOneD 38893 Specdb::NmrOneD 38894 Specdb::NmrOneD 38895 Specdb::NmrOneD 38896 Specdb::NmrOneD 38897 Specdb::NmrOneD 38898 Specdb::NmrOneD 38899 Specdb::NmrOneD 38900 Specdb::NmrOneD 38901 Specdb::MsMs 73239 Specdb::MsMs 73240 Specdb::MsMs 73241 Specdb::MsMs 132351 Specdb::MsMs 132352 Specdb::MsMs 132353 Specdb::MsMs 2419212 Specdb::MsMs 2419213 Specdb::MsMs 2419214 Specdb::MsMs 2543006 Specdb::MsMs 2543007 Specdb::MsMs 2543008 HMDB40185 #<Reference:0x000055ce3306ed50> sulfurous