1.0 2010-04-08 22:12:11 UTC 2019-11-26 03:12:35 UTC FDB016003 2-Hydroxy-2,6,6-trimethylcyclohexanone Constituent of the aroma of black tea. 2-Hydroxy-2,6,6-trimethylcyclohexanone is found in tea. 2-hydroxy-2,6,6-trimethyl-cyclohexanone 2,6,6-trimethyl-2-hydroxycyclohexanone Cyclohexanone, 2-hydroxy-2,6,6-trimethyl- C9H16O2 156.2221 156.115029756 2-hydroxy-2,6,6-trimethylcyclohexan-1-one 2-hydroxy-2,6,6-trimethylcyclohexan-1-one 7500-42-7 CC1(C)CCCC(C)(O)C1=O InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3 FWCGLHYHGUHPRY-UHFFFAOYSA-N belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Acyloins Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Organic oxides Tertiary alcohols Acyloin Alcohol Aliphatic homomonocyclic compound Cyclic alcohol Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Tertiary alcohol logp 1.27 ALOGPS logs -1.08 ALOGPS solubility 1.30e+01 g/l ALOGPS logp 2.15 ChemAxon pka_strongest_acidic 13.26 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-hydroxy-2,6,6-trimethylcyclohexan-1-one ChemAxon average_mass 156.2221 ChemAxon mono_mass 156.115029756 ChemAxon smiles CC1(C)CCCC(C)(O)C1=O ChemAxon formula C9H16O2 ChemAxon inchi InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3 ChemAxon inchikey FWCGLHYHGUHPRY-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 43.53 ChemAxon polarizability 17.46 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19469 Specdb::CMs 45185 Specdb::CMs 131677 Specdb::CMs 139411 Specdb::MsMs 11267 Specdb::MsMs 11268 Specdb::MsMs 11269 Specdb::MsMs 17939 Specdb::MsMs 17940 Specdb::MsMs 17941 Specdb::MsMs 2714260 Specdb::MsMs 2714261 Specdb::MsMs 2714262 Specdb::MsMs 2967213 Specdb::MsMs 2967214 Specdb::MsMs 2967215 Specdb::MsIr 7361 Specdb::MsIr 7362 Specdb::MsIr 7363 Specdb::NmrOneD 138410 Specdb::NmrOneD 138411 Specdb::NmrOneD 138412 Specdb::NmrOneD 138413 Specdb::NmrOneD 138414 Specdb::NmrOneD 138415 Specdb::NmrOneD 138416 Specdb::NmrOneD 138417 Specdb::NmrOneD 138418 Specdb::NmrOneD 138419 Specdb::NmrOneD 138420 Specdb::NmrOneD 138421 Specdb::NmrOneD 138422 Specdb::NmrOneD 138423 Specdb::NmrOneD 138424 Specdb::NmrOneD 138425 Specdb::NmrOneD 138426 Specdb::NmrOneD 138427 Specdb::NmrOneD 138428 Specdb::NmrOneD 138429 HMDB37023 #<Reference:0x000055ce31c5aa80> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 herbal sweet tobacco