1.0 2010-04-08 22:13:30 UTC 2019-11-26 03:15:42 UTC FDB018102 xi-2,2,6-Trimethyl-1,4-cyclohexanedione Present in saffron and other plants. xi-2,2,6-Trimethyl-1,4-cyclohexanedione is found in herbs and spices. C9H14O2 154.2063 154.099379692 2,2,6-trimethylcyclohexane-1,4-dione 2,2,6-trimethylcyclohexane-1,4-dione CC1CC(=O)CC(C)(C)C1=O InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3 HVHHZSFNAYSPSA-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 1.52 ALOGPS logs -1.24 ALOGPS solubility 8.91e+00 g/l ALOGPS logp 1.95 ChemAxon pka_strongest_acidic 17.71 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 2,2,6-trimethylcyclohexane-1,4-dione ChemAxon average_mass 154.2063 ChemAxon mono_mass 154.099379692 ChemAxon smiles CC1CC(=O)CC(C)(C)C1=O ChemAxon formula C9H14O2 ChemAxon inchi InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3 ChemAxon inchikey HVHHZSFNAYSPSA-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 42.54 ChemAxon polarizability 16.94 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8010 Specdb::MsIr 8011 Specdb::NmrOneD 28722 Specdb::NmrOneD 28723 Specdb::NmrOneD 28724 Specdb::NmrOneD 28725 Specdb::NmrOneD 28726 Specdb::NmrOneD 28727 Specdb::NmrOneD 28728 Specdb::NmrOneD 28729 Specdb::NmrOneD 28730 Specdb::NmrOneD 28731 Specdb::NmrOneD 28732 Specdb::NmrOneD 28733 Specdb::NmrOneD 28734 Specdb::NmrOneD 28735 Specdb::NmrOneD 28736 Specdb::NmrOneD 28737 Specdb::NmrOneD 28738 Specdb::NmrOneD 28739 Specdb::NmrOneD 28740 Specdb::NmrOneD 28741 Specdb::MsMs 71946 Specdb::MsMs 71947 Specdb::MsMs 71948 Specdb::MsMs 130728 Specdb::MsMs 130729 Specdb::MsMs 130730 Specdb::MsMs 2314007 Specdb::MsMs 2314008 Specdb::MsMs 2314009 Specdb::MsMs 2620832 Specdb::MsMs 2620833 Specdb::MsMs 2620834 Specdb::CMs 19320 Specdb::CMs 167162 HMDB38697 #<Reference:0x000055ce32ac2410> Herbs and Spices Unknown generic