1.02010-04-08 22:09:57 UTC2019-11-26 03:06:02 UTCFDB0120382,2,6-TrimethylcyclohexanoneXi-2,2,6-trimethylcyclohexanone is a member of the class of compounds known as cyclic ketones. Cyclic ketones are organic compounds containing a ketone that is conjugated to a cyclic moiety. Xi-2,2,6-trimethylcyclohexanone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xi-2,2,6-trimethylcyclohexanone can be found in beverages, fruits, and tea, which makes xi-2,2,6-trimethylcyclohexanone a potential biomarker for the consumption of these food products. 2,2,6-Trimethylcyclohexan-1-one2,6,6-Trimethylcyclohexan-1-oneC9H16O140.2227140.1201151342408-37-9CC1CCCC(C)(C)C1=OInChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3ZPVOLGVTNLDBFI-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.Cyclic ketonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic homomonocyclic compoundsHydrocarbon derivativesOrganic oxidesAliphatic homomonocyclic compoundCyclic ketoneHydrocarbon derivativeOrganic oxideaverage_mass140.2227mono_mass140.120115134smilesCC1CCCC(C)(C)C1=OformulaC9H16OinchiInChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3inchikeyZPVOLGVTNLDBFI-UHFFFAOYSA-NSpecdb::EiMs1732Specdb::CMs18738Specdb::CMs161829Specdb::MsIr6267Specdb::MsIr6268Specdb::NmrOneD122858Specdb::NmrOneD122859Specdb::NmrOneD122860Specdb::NmrOneD122861Specdb::NmrOneD122862Specdb::NmrOneD122863Specdb::NmrOneD122864Specdb::NmrOneD122865Specdb::NmrOneD122866Specdb::NmrOneD122867Specdb::NmrOneD122868Specdb::NmrOneD122869Specdb::NmrOneD122870Specdb::NmrOneD122871Specdb::NmrOneD122872Specdb::NmrOneD122873Specdb::NmrOneD122874Specdb::NmrOneD122875Specdb::NmrOneD122876Specdb::NmrOneD122877Specdb::MsMs10601Specdb::MsMs10602Specdb::MsMs10603Specdb::MsMs17273Specdb::MsMs17274Specdb::MsMs17275Specdb::MsMs2454922Specdb::MsMs2454923Specdb::MsMs2454924Specdb::MsMs2484516Specdb::MsMs2484517Specdb::MsMs2484518CauliflowerType 1specificBrassica oleracea var. botrytis3715OatType 1specificAvena sativa4498cistushoneylabdanumpungentthujone