1.0 2010-04-08 22:11:57 UTC 2019-11-26 03:11:56 UTC FDB015611 7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-one Constituent of Angelica archangelica (angelica). 7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-one is found in fats and oils, herbs and spices, and green vegetables. C12H18O 178.2707 178.135765198 5-methyl-7-(propan-2-yl)bicyclo[2.2.2]oct-5-en-2-one 7-isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-one 73069-42-8 CC(C)C1CC2CC(=O)C1C=C2C InChI=1S/C12H18O/c1-7(2)10-5-9-6-12(13)11(10)4-8(9)3/h4,7,9-11H,5-6H2,1-3H3 JGWYWWRNBCMLOE-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 homopolycyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic homopolycyclic compound Cyclohexenone Hydrocarbon derivative Organic oxide logp 2.57 ALOGPS logs -2.55 ALOGPS solubility 5.06e-01 g/l ALOGPS logp 2.75 ChemAxon pka_strongest_acidic 17.29 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 5-methyl-7-(propan-2-yl)bicyclo[2.2.2]oct-5-en-2-one ChemAxon average_mass 178.2707 ChemAxon mono_mass 178.135765198 ChemAxon smiles CC(C)C1CC2CC(=O)C1C=C2C ChemAxon formula C12H18O ChemAxon inchi InChI=1S/C12H18O/c1-7(2)10-5-9-6-12(13)11(10)4-8(9)3/h4,7,9-11H,5-6H2,1-3H3 ChemAxon inchikey JGWYWWRNBCMLOE-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 54.67 ChemAxon polarizability 21.06 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16099 Specdb::CMs 131759 Specdb::CMs 139493 Specdb::MsMs 80106 Specdb::MsMs 80107 Specdb::MsMs 80108 Specdb::MsMs 140877 Specdb::MsMs 140878 Specdb::MsMs 140879 Specdb::MsMs 2269324 Specdb::MsMs 2269325 Specdb::MsMs 2269326 Specdb::MsMs 3073533 Specdb::MsMs 3073534 Specdb::MsMs 3073535 HMDB36681 #<Reference:0x000055ce332b7328> Fats and oils Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic