1.02010-04-08 22:07:56 UTC2020-02-24 19:10:49 UTCFDB0081194-Mercapto-4-methyl-2-pentanonePresent in Sauvignon wines. 4-Mercapto-4-methyl-2-pentanone is found in alcoholic beverages.2-Pentanone, 4-mercapto-4-methyl-4-Mercapto-4-methyl-pentan-2-one4-Mercapto-4-methylpentan-2-one4-methyl-4-mercapto-2-pentanone4-Methyl-4-mercapto-pentan-2-one4-Methyl-4-mercaptopentan-2-one4-Methyl-4-sulfanyl-2-pentanone4-Methyl-4-sulphanyl-2-pentanone4-Methyl-4-thiolpentan-2-one4-sulfanyl-4-methylpentan-2-one4-Sulphanyl-4-methylpentan-2-oneC6H12OS132.224132.0608856964-methyl-4-sulfanylpentan-2-one4-methyl-4-sulfanylpentan-2-one19872-52-7CC(=O)CC(C)(C)SInChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3QRNZMFDCKKEPSX-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.KetonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic acyclic compoundsAlkylthiolsHydrocarbon derivativesOrganic oxidesAliphatic acyclic compoundAlkylthiolHydrocarbon derivativeKetoneOrganic oxideOrganosulfur compoundOxygenated hydrocarbonsalkanethiolmethyl ketonelogp2.01logs-2.04solubility1.22e+00 g/llogp1.27pka_strongest_acidic9.92pka_strongest_basic-7.3iupac4-methyl-4-sulfanylpentan-2-oneaverage_mass132.224mono_mass132.060885696smilesCC(=O)CC(C)(C)SformulaC6H12OSinchiInChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3inchikeyQRNZMFDCKKEPSX-UHFFFAOYSA-Npolar_surface_area17.07refractivity37.78polarizability14.61rotatable_bond_count2acceptor_count1donor_count1physiological_charge0formal_charge0Specdb::MsIr4571Specdb::MsIr4572Specdb::MsIr4573Specdb::CMs2504Specdb::CMs173732Specdb::MsMs178299Specdb::MsMs178300Specdb::MsMs178301Specdb::MsMs180615Specdb::MsMs180616Specdb::MsMs180617Specdb::MsMs2839485Specdb::MsMs2839486Specdb::MsMs2839487Specdb::MsMs2868918Specdb::MsMs2868919Specdb::MsMs2868920Specdb::NmrOneD273258Specdb::NmrOneD273259Specdb::NmrOneD273260Specdb::NmrOneD273261Specdb::NmrOneD273262Specdb::NmrOneD273263Specdb::NmrOneD273264Specdb::NmrOneD273265Specdb::NmrOneD273266Specdb::NmrOneD273267Specdb::NmrOneD273268Specdb::NmrOneD273269Specdb::NmrOneD273270Specdb::NmrOneD273271Specdb::NmrOneD273272Specdb::NmrOneD273273Specdb::NmrOneD273274Specdb::NmrOneD273275Specdb::NmrOneD273276Specdb::NmrOneD273277HMDB31519#<Reference:0x00005556741f9c88>Alcoholic beveragesUnknowngenericGrape wineType 2specific0.00.00.0mg/100 gblackcurrantbox treeboxtreecat-urinemeatysulfurous