1.02010-04-08 22:13:30 UTC2019-11-26 03:15:42 UTCFDB018102xi-2,2,6-Trimethyl-1,4-cyclohexanedionePresent in saffron and other plants. xi-2,2,6-Trimethyl-1,4-cyclohexanedione is found in herbs and spices.C9H14O2154.2063154.0993796922,2,6-trimethylcyclohexane-1,4-dione2,2,6-trimethylcyclohexane-1,4-dioneCC1CC(=O)CC(C)(C)C1=OInChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3HVHHZSFNAYSPSA-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 oxidelogp1.52logs-1.24solubility8.91e+00 g/llogp1.95pka_strongest_acidic17.71pka_strongest_basic-7.2iupac2,2,6-trimethylcyclohexane-1,4-dioneaverage_mass154.2063mono_mass154.099379692smilesCC1CC(=O)CC(C)(C)C1=OformulaC9H14O2inchiInChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3inchikeyHVHHZSFNAYSPSA-UHFFFAOYSA-Npolar_surface_area34.14refractivity42.54polarizability16.94rotatable_bond_count0acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::MsIr8010Specdb::MsIr8011Specdb::CMs19320Specdb::CMs167162Specdb::NmrOneD28722Specdb::NmrOneD28723Specdb::NmrOneD28724Specdb::NmrOneD28725Specdb::NmrOneD28726Specdb::NmrOneD28727Specdb::NmrOneD28728Specdb::NmrOneD28729Specdb::NmrOneD28730Specdb::NmrOneD28731Specdb::NmrOneD28732Specdb::NmrOneD28733Specdb::NmrOneD28734Specdb::NmrOneD28735Specdb::NmrOneD28736Specdb::NmrOneD28737Specdb::NmrOneD28738Specdb::NmrOneD28739Specdb::NmrOneD28740Specdb::NmrOneD28741Specdb::MsMs71946Specdb::MsMs71947Specdb::MsMs71948Specdb::MsMs130728Specdb::MsMs130729Specdb::MsMs130730Specdb::MsMs2314007Specdb::MsMs2314008Specdb::MsMs2314009Specdb::MsMs2620832Specdb::MsMs2620833Specdb::MsMs2620834HMDB38697#<Reference:0x00005556751beee8>Herbs and SpicesUnknowngeneric