1.0 2010-04-08 22:11:34 UTC 2018-05-29 01:16:06 UTC FDB014961 (-)-3-Thujone Thujone is a ketone and a monoterpene that occurs naturally in two diastereomeric forms: (-)-alpha-thujone and (+)-beta-thujone. It has a menthol odor. In addition to (-)-alpha-thujone and (+)-beta-thujone, there are their enantiomeric forms, (+)-alpha-thujone and (-)-beta-thujone. (-)-beta-Thujone (-)-cis-Thujone (-)-Isothujone (1R,4R,5S)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one L-Isothujone C10H16O 152.2334 152.120115134 (1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one (-)-β-thujone CC(C)[C@]12C[C@H]1[C@@H](C)C(=O)C2 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1 USMNOWBWPHYOEA-KHQFGBGNSA-N belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Bicyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homopolycyclic compounds Cyclic ketones Hydrocarbon derivatives Organic oxides Aliphatic homopolycyclic compound Bicyclic monoterpenoid Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Thujane monoterpenoid Bicyclic monoterpenoids beta-thujone logp 1.74 ALOGPS logs -2.54 ALOGPS solubility 4.38e-01 g/l ALOGPS logp 2.28 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac (1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one ChemAxon average_mass 152.2334 ChemAxon mono_mass 152.120115134 ChemAxon smiles CC(C)[C@]12C[C@H]1[C@@H](C)C(=O)C2 ChemAxon formula C10H16O ChemAxon inchi InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1 ChemAxon inchikey USMNOWBWPHYOEA-KHQFGBGNSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 44.54 ChemAxon polarizability 18.02 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13851 Specdb::CMs 135797 Specdb::CMs 143531 Specdb::MsMs 66912 Specdb::MsMs 66913 Specdb::MsMs 66914 Specdb::MsMs 124599 Specdb::MsMs 124600 Specdb::MsMs 124601 Specdb::MsMs 2390560 Specdb::MsMs 2390561 Specdb::MsMs 2390562 Specdb::MsMs 2574670 Specdb::MsMs 2574671 Specdb::MsMs 2574672 HMDB36114 #<Reference:0x000055ce307fa608>