1.0 2010-04-08 22:09:57 UTC 2025-11-18 23:33:17 UTC FDB012038 2,2,6-Trimethylcyclohexanone Xi-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-one 2,6,6-Trimethylcyclohexan-1-one C9H16O 140.2227 140.120115134 2,2,6-trimethylcyclohexan-1-one 2,2,6-trimethylcyclohexan-1-one 2408-37-9 CC1CCCC(C)(C)C1=O InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3 ZPVOLGVTNLDBFI-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 ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclic ketone Hydrocarbon derivative Organic oxide logp 2.47 ALOGPS logs -1.93 ALOGPS solubility 1.64e+00 g/l ALOGPS logp 3.13 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 2,2,6-trimethylcyclohexan-1-one ChemAxon average_mass 140.2227 ChemAxon mono_mass 140.120115134 ChemAxon smiles CC1CCCC(C)(C)C1=O ChemAxon formula C9H16O ChemAxon inchi InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3 ChemAxon inchikey ZPVOLGVTNLDBFI-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 41.9 ChemAxon polarizability 16.83 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18738 Specdb::CMs 161829 Specdb::EiMs 1732 Specdb::MsMs 10601 Specdb::MsMs 10602 Specdb::MsMs 10603 Specdb::MsMs 17273 Specdb::MsMs 17274 Specdb::MsMs 17275 Specdb::MsMs 2454922 Specdb::MsMs 2454923 Specdb::MsMs 2454924 Specdb::MsMs 2484516 Specdb::MsMs 2484517 Specdb::MsMs 2484518 Specdb::MsIr 6267 Specdb::MsIr 6268 Specdb::NmrOneD 122858 Specdb::NmrOneD 122859 Specdb::NmrOneD 122860 Specdb::NmrOneD 122861 Specdb::NmrOneD 122862 Specdb::NmrOneD 122863 Specdb::NmrOneD 122864 Specdb::NmrOneD 122865 Specdb::NmrOneD 122866 Specdb::NmrOneD 122867 Specdb::NmrOneD 122868 Specdb::NmrOneD 122869 Specdb::NmrOneD 122870 Specdb::NmrOneD 122871 Specdb::NmrOneD 122872 Specdb::NmrOneD 122873 Specdb::NmrOneD 122874 Specdb::NmrOneD 122875 Specdb::NmrOneD 122876 Specdb::NmrOneD 122877 HMDB0033794 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Oat Type 1 specific Avena sativa 4498 cistus honey labdanum pungent thujone