iso-alpha-Thujone

  • Identifiers

    CAS mumber
    546-80-5

    Molecular formula
    C10H16O

    SMILES
    C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C

  • Properties

    XLogP3-AA
    2.3 Well soluble in DEP, BB, MMB

    Molecular weight
    152.23 g/mol

    Melting points

    • < 25 °C

    Boiling points

    • 200.00 to 201.00 °C. @ 760.00 mm Hg

  • Synonyms

    • alpha-Thujone
    • 546-80-5
    • (-)-alpha-thujone
    • THUJONE
    • alpha-(-)-Thujone
    • Thujon
    • l-Thujone
    • (-)-3-Isothujone
    • (-)-3-thujanone
    • Absinthol
    • UNII-R0SQ9G0DU5
    • EINECS 208-912-2
    • NSC 93742
    • BRN 4660369
    • CCRIS 8582
    • CHEBI:9577
    • (1S,4R,5R)-thujan-3-one
    • 3-Thujanone, (-)-
    • (+-)-Isothujone
    • (1S,4R,5R)-(-)-3-thujanone
    • MFCD00001313
    • 59573-80-7
    • R0SQ9G0DU5
    • 3-Thujanone, (1S,4R,5R)-(-)-
    • DTXSID3026148
    • (1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
    • (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
    • Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
    • Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
    • (-)-Thujone
    • (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
    • (1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
    • dl-Thujone
    • racemic 3-Isothujone
    • .alpha.-Thujone
    • (-)-|A-Thujone
    • 86HK1QRJ4K
    • 3-Thujanone, (+-)-
    • CHEBI:50040
    • (1S,4R,5R)-1-isopropyl-4-methylbicyclo(3.1.0)hexan-3-one
    • (1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo(3.1.0)hexan-3-one
    • NSC-93742
    • L-alpha-Thujone
    • (1S-(1alpha,4alpha,5alpha))-4-methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-one
    • [1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one
    • ??-Thujone
    • (-)-trans-Thujone
    • (-)-a-Thujone
    • ALFA-THUJONE
    • (?)-|A-Thujone
    • (-)- alpha -Thujone
    • (-)-alpha,beta-Thujone
    • a-(-)-THUJONE
    • THUJONE, .ALPHA.-
    • MLS001065588
    • SCHEMBL122447
    • .ALPHA.-THUJONE [MI]
    • DTXCID206148
    • GTPL5344
    • CHEMBL1444078
    • USMNOWBWPHYOEA-MRTMQBJTSA-N
    • HMS3039B05
    • (1R,2R,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-3-one
    • Tox21_200868
    • (-)-Thujone ((-)-alpha-Thujone)
    • (1S,4R,5R)- 3-THUJANONE
    • AKOS040759330
    • LMPR0102120019
    • Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)-
    • NCGC00091438-01
    • NCGC00091438-02
    • NCGC00164360-01
    • NCGC00258422-01
    • CAS-546-80-5
    • MS-22862
    • SMR000568469
    • (-)-alpha-Thujone, >=96.0% (GC)
    • 1ST163943
    • HY-121618
    • CS-0082886
    • NS00003614
    • C09906
    • Q421838
    • (-)-alpha-Thujone, (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
    • BICYCLO(3.1.0)HEXAN-3-ONE, 4-METHYL-1-(1-METHYLETHYL)-, (1S,5R)-
1 3

Botanical

Name CAS Botanical Proportion
Artemisia speciosa (China) Artemisia speciosa (Pamp.) Ling et Y.R. Ling, fam. Asteraceae (Compositae) 7.28%