1.0 2010-04-08 22:11:39 UTC 2018-05-29 01:16:50 UTC FDB015097 Enol-3,5,5-Trimethyl-1,2-cyclohexanedione It is used as a food additive 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one C9H14O2 154.2063 154.099379692 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 4883-60-7 CC1=C(O)C(=O)CC(C)(C)C1 InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 DWGZTTFGUFHAJX-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Cyclohexenones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Enols Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclohexenone Enol Hydrocarbon derivative Organic oxide logp 1.14 ALOGPS logs -1.42 ALOGPS solubility 5.90e+00 g/l ALOGPS logp 1.8 ChemAxon pka_strongest_acidic 9.56 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one ChemAxon average_mass 154.2063 ChemAxon mono_mass 154.099379692 ChemAxon smiles CC1=C(O)C(=O)CC(C)(C)C1 ChemAxon formula C9H14O2 ChemAxon inchi InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 ChemAxon inchikey DWGZTTFGUFHAJX-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 44.61 ChemAxon polarizability 17.04 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9939 Specdb::CMs 44767 Specdb::CMs 132335 Specdb::CMs 140069 Specdb::CMs 163570 Specdb::MsMs 61788 Specdb::MsMs 61789 Specdb::MsMs 61790 Specdb::MsMs 118386 Specdb::MsMs 118387 Specdb::MsMs 118388 Specdb::MsMs 2458244 Specdb::MsMs 2458245 Specdb::MsMs 2458246 Specdb::MsMs 2481277 Specdb::MsMs 2481278 Specdb::MsMs 2481279 Specdb::MsIr 7150 Specdb::MsIr 7151 Specdb::MsIr 7152 Specdb::NmrOneD 134178 Specdb::NmrOneD 134179 Specdb::NmrOneD 134180 Specdb::NmrOneD 134181 Specdb::NmrOneD 134182 Specdb::NmrOneD 134183 Specdb::NmrOneD 134184 Specdb::NmrOneD 134185 Specdb::NmrOneD 134186 Specdb::NmrOneD 134187 Specdb::NmrOneD 134188 Specdb::NmrOneD 134189 Specdb::NmrOneD 134190 Specdb::NmrOneD 134191 Specdb::NmrOneD 134192 Specdb::NmrOneD 134193 Specdb::NmrOneD 134194 Specdb::NmrOneD 134195 Specdb::NmrOneD 134196 Specdb::NmrOneD 134197 Specdb::NmrOneD 134538 Specdb::NmrOneD 134539 Specdb::NmrOneD 134540 Specdb::NmrOneD 134541 Specdb::NmrOneD 134542 HMDB36239 #<Reference:0x000055ce31d147f0> clean dry nutty phenolic powdery spicy tobacco woody