1.0 2010-04-08 22:13:06 UTC 2019-11-26 03:14:53 UTC FDB017458 5-Isopropyl-2-(2-methylpropyl)-2-cyclohexen-1-one Constituent of Anthemis nobilis (Roman chamomile). 5-Isopropyl-2-(2-methylpropyl)-2-cyclohexen-1-one is found in tea and herbs and spices. 5-(1-Methylethyl)-2-(2-methylpropyl)-2-cyclohexen-1-one, 9CI C13H22O 194.3132 194.167065326 2-(2-methylpropyl)-5-(propan-2-yl)cyclohex-2-en-1-one 5-isopropyl-2-(2-methylpropyl)cyclohex-2-en-1-one 79862-15-0 CC(C)CC1=CCC(CC1=O)C(C)C InChI=1S/C13H22O/c1-9(2)7-12-6-5-11(10(3)4)8-13(12)14/h6,9-11H,5,7-8H2,1-4H3 RRVUWHZNUXPZBP-UHFFFAOYSA-N belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Menthane monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homomonocyclic compounds Cyclohexenones Hydrocarbon derivatives Monocyclic monoterpenoids Organic oxides Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Cyclohexenone Hydrocarbon derivative Ketone Monocyclic monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound P-menthane monoterpenoid logp 4.00 ALOGPS logs -3.52 ALOGPS solubility 5.84e-02 g/l ALOGPS logp 4.08 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 2-(2-methylpropyl)-5-(propan-2-yl)cyclohex-2-en-1-one ChemAxon average_mass 194.3132 ChemAxon mono_mass 194.167065326 ChemAxon smiles CC(C)CC1=CCC(CC1=O)C(C)C ChemAxon formula C13H22O ChemAxon inchi InChI=1S/C13H22O/c1-9(2)7-12-6-5-11(10(3)4)8-13(12)14/h6,9-11H,5,7-8H2,1-4H3 ChemAxon inchikey RRVUWHZNUXPZBP-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 61.15 ChemAxon polarizability 23.78 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10750 Specdb::CMs 148472 Specdb::MsIr 7840 Specdb::MsIr 7841 Specdb::MsMs 93660 Specdb::MsMs 93661 Specdb::MsMs 93662 Specdb::MsMs 157473 Specdb::MsMs 157474 Specdb::MsMs 157475 Specdb::MsMs 2771285 Specdb::MsMs 2771286 Specdb::MsMs 2771287 Specdb::MsMs 2908089 Specdb::MsMs 2908090 Specdb::MsMs 2908091 HMDB38216 #<Reference:0x000055ce3090f048> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442