1.02010-04-08 22:11:34 UTC2018-05-29 01:16:06 UTCFDB014961(-)-3-ThujoneThujone 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-oneL-IsothujoneC10H16O152.2334152.120115134(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one(-)-β-thujoneCC(C)[C@]12C[C@H]1[C@@H](C)C(=O)C2InChI=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/s1USMNOWBWPHYOEA-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 monoterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsMonoterpenoidsAliphatic homopolycyclic compoundsCyclic ketonesHydrocarbon derivativesOrganic oxidesAliphatic homopolycyclic compoundBicyclic monoterpenoidCarbonyl groupCyclic ketoneHydrocarbon derivativeKetoneOrganic oxideOrganic oxygen compoundOrganooxygen compoundThujane monoterpenoidBicyclic monoterpenoidsbeta-thujonelogp1.74logs-2.54solubility4.38e-01 g/llogp2.28pka_strongest_basic-7.4iupac(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-oneaverage_mass152.2334mono_mass152.120115134smilesCC(C)[C@]12C[C@H]1[C@@H](C)C(=O)C2formulaC10H16OinchiInChI=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/s1inchikeyUSMNOWBWPHYOEA-KHQFGBGNSA-Npolar_surface_area17.07refractivity44.54polarizability18.02rotatable_bond_count1acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs13851Specdb::CMs135797Specdb::CMs143531Specdb::MsMs124599Specdb::MsMs124600Specdb::MsMs124601Specdb::MsMs2574670Specdb::MsMs2574671Specdb::MsMs2574672Specdb::MsMs66912Specdb::MsMs66913Specdb::MsMs66914Specdb::MsMs2390560Specdb::MsMs2390561Specdb::MsMs2390562HMDB36114#<Reference:0x00005556762a6558>