1.0 2010-04-08 22:09:21 UTC 2019-11-26 03:04:15 UTC FDB010896 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone Component of peach aroma. 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone is found in fruits and red raspberry. α,β-dihydro-β-ionone β-ionone, dihydro- 2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9CI 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butan-2-one 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one 5-Megastigmen-9-one 7,8-dehydro-β-ionone 7,8-dehydro-beta-Ionone 7,8-Dihydro-β-ionone 7,8-dihydro-b-Ionone 7,8-Dihydro-beta-ionone 7,8-dihydro-β-ionone alpha,beta-dihydro-beta-Ionone Dihydro-β-ionone Dihydro-b-ionone Dihydro-beta-ionone dihydro-β-ionone Oxidized latia luciferin Oxidized-latia-luciferin C13H22O 194.3132 194.167065326 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one dihydro-β-ionone 17283-81-7 CC(=O)CCC1=C(C)CCCC1(C)C InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 QJJDNZGPQDGNDX-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homomonocyclic compounds Hydrocarbon derivatives Ketones Organic oxides Aliphatic homomonocyclic compound Carbonyl group Hydrocarbon derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid Latia luciferin a luciferin methyl ketone logp 3.86 ALOGPS logs -3.20 ALOGPS solubility 1.24e-01 g/l ALOGPS logp 3.28 ChemAxon pka_strongest_acidic 19.6 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one ChemAxon average_mass 194.3132 ChemAxon mono_mass 194.167065326 ChemAxon smiles CC(=O)CCC1=C(C)CCCC1(C)C ChemAxon formula C13H22O ChemAxon inchi InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 ChemAxon inchikey QJJDNZGPQDGNDX-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 60.73 ChemAxon polarizability 23.91 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5776 Specdb::MsIr 5777 Specdb::CMs 21354 Specdb::CMs 170730 Specdb::MsMs 50097 Specdb::MsMs 50098 Specdb::MsMs 50099 Specdb::MsMs 136353 Specdb::MsMs 136354 Specdb::MsMs 136355 Specdb::MsMs 2818506 Specdb::MsMs 2818507 Specdb::MsMs 2818508 Specdb::MsMs 2889949 Specdb::MsMs 2889950 Specdb::MsMs 2889951 HMDB32913 #<Reference:0x000055ce323011b8> Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic Red raspberry Type 1 specific Rubus idaeus 32247 amber dry earthy mahogany orris woody