1.0 2010-04-08 22:09:31 UTC 2019-11-26 03:04:40 UTC FDB011203 2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione Constituent of the essential oil Leptospermum scoparium (red tea). 2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione is found in tea. 2,2,4,4-Tetramethyl-6-propanoyl-1,3,5-cyclohexanetrione C13H18O4 238.2796 238.120509064 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione CCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h8H,6H2,1-5H3 IZVWNTVILPFEDY-UHFFFAOYSA-N belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Monocyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homomonocyclic compounds Beta-diketones Cyclic ketones Hydrocarbon derivatives Organic oxides 1,3-dicarbonyl compound 1,3-diketone Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Monocyclic monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound logp 2.34 ALOGPS logs -2.54 ALOGPS solubility 6.92e-01 g/l ALOGPS logp 3.63 ChemAxon pka_strongest_acidic 3.59 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione ChemAxon average_mass 238.2796 ChemAxon mono_mass 238.120509064 ChemAxon smiles CCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O ChemAxon formula C13H18O4 ChemAxon inchi InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h8H,6H2,1-5H3 ChemAxon inchikey IZVWNTVILPFEDY-UHFFFAOYSA-N ChemAxon polar_surface_area 68.28 ChemAxon refractivity 62.31 ChemAxon polarizability 24.67 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11599 Specdb::CMs 130480 Specdb::CMs 138214 Specdb::MsMs 45177 Specdb::MsMs 45178 Specdb::MsMs 45179 Specdb::MsMs 113697 Specdb::MsMs 113698 Specdb::MsMs 113699 Specdb::MsMs 2384726 Specdb::MsMs 2384727 Specdb::MsMs 2384728 Specdb::MsMs 2577066 Specdb::MsMs 2577067 Specdb::MsMs 2577068 HMDB33191 #<Reference:0x000055ce32437c58> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442