1.0 2010-04-08 22:13:03 UTC 2019-11-26 03:14:44 UTC FDB017374 Calacone Constituent of Acorus calamus (sweet flag). Calacone is found in herbs and spices and root vegetables. C15H24O 220.3505 220.18271539 6-methyl-2-(3-methylbut-3-en-1-yl)-3-(propan-2-yl)cyclohex-2-en-1-one 3-isopropyl-6-methyl-2-(3-methylbut-3-en-1-yl)cyclohex-2-en-1-one CC(C)C1=C(CCC(C)=C)C(=O)C(C)CC1 InChI=1S/C15H24O/c1-10(2)6-8-14-13(11(3)4)9-7-12(5)15(14)16/h11-12H,1,6-9H2,2-5H3 GPXJKVFRKZAYCC-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 4.36 ALOGPS logs -3.47 ALOGPS solubility 7.46e-02 g/l ALOGPS logp 4.67 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 6-methyl-2-(3-methylbut-3-en-1-yl)-3-(propan-2-yl)cyclohex-2-en-1-one ChemAxon average_mass 220.3505 ChemAxon mono_mass 220.18271539 ChemAxon smiles CC(C)C1=C(CCC(C)=C)C(=O)C(C)CC1 ChemAxon formula C15H24O ChemAxon inchi InChI=1S/C15H24O/c1-10(2)6-8-14-13(11(3)4)9-7-12(5)15(14)16/h11-12H,1,6-9H2,2-5H3 ChemAxon inchikey GPXJKVFRKZAYCC-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 69.83 ChemAxon polarizability 27.08 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17020 Specdb::CMs 171691 Specdb::MsMs 80475 Specdb::MsMs 80476 Specdb::MsMs 80477 Specdb::MsMs 141360 Specdb::MsMs 141361 Specdb::MsMs 141362 Specdb::MsMs 2399061 Specdb::MsMs 2399062 Specdb::MsMs 2399063 Specdb::MsMs 2536187 Specdb::MsMs 2536188 Specdb::MsMs 2536189 HMDB38146 #<Reference:0x000055ce31f81a10> Herbs and Spices Unknown generic Root vegetables Unknown generic