Neoisothujyl acetate

  • Identifiers

    CAS number
    21653-20-3

    Molecular formula
    C10H18O

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

    Retention indicies (RI)

    • DB5: 1279.0

  • Odor profile

    spicy 63.41%
    woody 61.04%
    mint 60.7%
    herbal 59.13%
    cooling 47.54%
    camphoreous 46.53%
    earthy 41.06%
    balsamic 37.27%
    pine 34.72%
    fresh 32.88%

    Scent© AI

  • Properties

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

    Molecular weight
    154.25 g/mol

    Solubilities

    • Practically insoluble to insoluble in water; soluble in non-polar solvents
    • Soluble (in ethanol)

  • Synonyms

    • (-)-Thujol
    • Thujyl alcohol
    • 21653-20-3
    • 193IW486Z8
    • (-)-3-NEOISOTHUJANOL
    • THUJOL, (-)-
    • FEMA NO. 4079
    • DTXSID80885170
    • 3-NEOISOTHUJANOL, (-)-
    • 3-Thujol
    • Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1S,3S,4R,5R)-
    • THUJYL ALCOHOL, (1S,3S,4R,5R)-
    • Bicyclo(3.1.0)hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1S,3S,4R,5R)-
    • (1S,3S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
    • BICYCLO(3.1.0)HEXAN-3-OL, 4-METHYL-1-(1-METHYLETHYL)-, (1S-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.ALPHA.))-
    • (1S,3S,4R,5R)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hexan-3-ol
    • (1S,3S,4R,5R)-4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol
    • (1S,3S,4R,5R)-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-ol
    • THUJAN-4-OL [FHFI]
    • SCHEMBL3741642
    • CHEMBL3277900
    • UNII-193IW486Z8
    • DZVXRFMREAADPP-IMSYWVGJSA-N
    • DTXCID301024567
    • EINECS 244-504-0
    • NS00088853
    • Q27252064
    • Bicyclo3.1.0hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1S,3S,4R,5R)-
    • (1S-(1alpha,3alpha,4alpha,5alpha))-4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol
    • BICYCLO(3.1.0)HEXAN-3-OL, 4-METHYL-1-(1-METHYLETHYL)-, (1S-(1ALPHA,3ALPHA,4ALPHA,5ALPHA))-
1 4

Botanical

Name CAS Botanical Proportion
Oregano, greek (Himalaya) 84012-24-8 Origanum vulgare L. ssp. vulgare, fam. Lamiaceae (Labiatae) 1.3%