Thujane

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  • Identifiers

    CAS number
    471-12-5

    Molecular formula
    C10H18

    SMILES
    CC1CCC2(C1C2)C(C)C

  • Odor profile

    Woody 73.42%
    Herbal 56.71%
    Green 52.71%
    Spicy 49.68%
    Fresh 45.88%
    Pine 37.44%
    Terpenic 36.4%
    Dry 36.3%
    Balsamic 35.72%
    Citrus 34.49%

    Scent© AI

  • Properties

    XLogP3-AA
    3.9

    Molecular weight
    138.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    162°C

    Flash point est.
    37.73 ˚C

  • Synonyms

    • Thujane
    • Dihydrosabinene
    • 471-12-5
    • 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane
    • 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane
    • 1-Isopropyl-4-methylbicyclo[3.1.0]hexane
    • 4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexane
    • 11052-97-4
    • Sabinane (cis)
    • CHEBI:35709
    • DTXSID30275769
    • DTXSID40963741
    • GCTNBVHDRFKLLK-UHFFFAOYSA-N
    • AKOS006303363
    • 4-methyl-1-(1-methylethyl)bicyclo-[3.1.0]hexane
    • Q27116573
    • Bicyclo(3.1.0)hexane, 4-methyl-1-(1-methylethyl)- (VAN)

  • Applications

    Thujane (CAS 471-12-5) is a stable bicyclic monoterpene hydrocarbon that embodies the thujane skeleton of many natural monoterpenoids, and it is used mainly as a research standard and synthetic intermediate: a rigid scaffold for constructing, selectively functionalizing, and benchmarking reactivity en route to thujone/iso-thujone and thujyl derivatives; a reference compound for GC-MS/NMR peak assignment, retention index work, and verification of essential-oil isolation workflows; a test substrate to probe asymmetric catalysis, radical/cationic kinetics, and ring-rearrangement/opening chemistry of strained bicyclic systems; a model molecule for computational studies, force-field calibration, and structure-property/odor-relationship investigations within monoterpene frameworks; and a hydrophobic precursor or scaffold considered in specialized fragrance design and certain cosmetic-chemistry intermediates, with the caveat that it is volatile and flammable and should be handled under appropriate safety controls.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 639.39
    methanol 421.23
    isopropanol 675.17
    water 0.81
    ethyl acetate 1040.57
    n-propanol 684.14
    acetone 890.5
    n-butanol 742.3
    acetonitrile 783.35
    DMF 623.65
    toluene 744.12
    isobutanol 552.18
    1,4-dioxane 1680.53
    methyl acetate 818.98
    THF 2403.11
    2-butanone 836.08
    n-pentanol 414.12
    sec-butanol 565.62
    n-hexane 367.57
    ethylene glycol 97.92
    NMP 367.11
    cyclohexane 494.06
    DMSO 397.14
    n-butyl acetate 1248.97
    n-octanol 383.82
    chloroform 1671.15
    n-propyl acetate 563.51
    acetic acid 243.07
    dichloromethane 1269.44
    cyclohexanone 941.16
    propylene glycol 171.1
    isopropyl acetate 869.35
    DMAc 475.22
    2-ethoxyethanol 519.1
    isopentanol 701.31
    n-heptane 400.52
    ethyl formate 454.13
    1,2-dichloroethane 957.91
    n-hexanol 946.97
    2-methoxyethanol 737.59
    isobutyl acetate 497.09
    tetrachloromethane 517.09
    n-pentyl acetate 498.62
    transcutol 1396.88
    n-heptanol 410.36
    ethylbenzene 370.84
    MIBK 742.7
    2-propoxyethanol 1176.79
    tert-butanol 850.29
    MTBE 1424.25
    2-butoxyethanol 577.74
    propionic acid 325.11
    o-xylene 413.21
    formic acid 62.26
    diethyl ether 1510.05
    m-xylene 535.88
    p-xylene 464.68
    chlorobenzene 616.77
    dimethyl carbonate 288.18
    n-octane 164.88
    formamide 129.16
    cyclopentanone 1065.07
    2-pentanone 848.28
    anisole 642.65
    cyclopentyl methyl ether 1039.78
    gamma-butyrolactone 946.18
    1-methoxy-2-propanol 761.12
    pyridine 953.11
    3-pentanone 647.24
    furfural 618.21
    n-dodecane 107.44
    diethylene glycol 535.89
    diisopropyl ether 715.92
    tert-amyl alcohol 613.85
    acetylacetone 851.52
    n-hexadecane 121.67
    acetophenone 397.94
    methyl propionate 641.65
    isopentyl acetate 1131.96
    trichloroethylene 1161.42
    n-nonanol 360.02
    cyclohexanol 575.42
    benzyl alcohol 325.11
    2-ethylhexanol 600.25
    isooctanol 358.52
    dipropyl ether 1231.13
    1,2-dichlorobenzene 530.91
    ethyl lactate 215.03
    propylene carbonate 557.1
    n-methylformamide 326.26
    2-pentanol 604.37
    n-pentane 406.85
    1-propoxy-2-propanol 967.02
    1-methoxy-2-propyl acetate 993.07
    2-(2-methoxypropoxy) propanol 479.11
    mesitylene 425.68
    ε-caprolactone 769.89
    p-cymene 369.14
    epichlorohydrin 1124.58
    1,1,1-trichloroethane 1078.98
    2-aminoethanol 229.49
    morpholine-4-carbaldehyde 630.05
    sulfolane 650.65
    2,2,4-trimethylpentane 174.1
    2-methyltetrahydrofuran 1407.83
    n-hexyl acetate 670.85
    isooctane 222.76
    2-(2-butoxyethoxy)ethanol 648.31
    sec-butyl acetate 507.1
    tert-butyl acetate 938.66
    decalin 212.41
    glycerin 188.72
    diglyme 1155.41
    acrylic acid 207.57
    isopropyl myristate 374.47
    n-butyric acid 591.5
    acetyl acetate 584.13
    di(2-ethylhexyl) phthalate 215.58
    ethyl propionate 573.29
    nitromethane 519.05
    1,2-diethoxyethane 1125.37
    benzonitrile 471.26
    trioctyl phosphate 187.75
    1-bromopropane 923.81
    gamma-valerolactone 1071.37
    n-decanol 283.59
    triethyl phosphate 316.64
    4-methyl-2-pentanol 487.74
    propionitrile 928.06
    vinylene carbonate 503.95
    1,1,2-trichlorotrifluoroethane 461.56
    DMS 476.17
    cumene 297.15
    2-octanol 295.86
    2-hexanone 593.52
    octyl acetate 380.06
    limonene 481.0
    1,2-dimethoxyethane 1145.76
    ethyl orthosilicate 350.38
    tributyl phosphate 240.73
    diacetone alcohol 620.29
    N,N-dimethylaniline 385.1
    acrylonitrile 736.57
    aniline 568.11
    1,3-propanediol 405.32
    bromobenzene 709.41
    dibromomethane 1008.67
    1,1,2,2-tetrachloroethane 1023.05
    2-methyl-cyclohexyl acetate 529.58
    tetrabutyl urea 256.82
    diisobutyl methanol 475.78
    2-phenylethanol 558.08
    styrene 412.48
    dioctyl adipate 327.84
    dimethyl sulfate 263.97
    ethyl butyrate 800.52
    methyl lactate 248.93
    butyl lactate 312.26
    diethyl carbonate 511.21
    propanediol butyl ether 371.38
    triethyl orthoformate 596.75
    p-tert-butyltoluene 397.7
    methyl 4-tert-butylbenzoate 454.51
    morpholine 1468.06
    tert-butylamine 784.59
    n-dodecanol 230.03
    dimethoxymethane 871.58
    ethylene carbonate 515.29
    cyrene 261.67
    2-ethoxyethyl acetate 616.5
    2-ethylhexyl acetate 885.31
    1,2,4-trichlorobenzene 528.42
    4-methylpyridine 881.81
    dibutyl ether 760.12
    2,6-dimethyl-4-heptanol 475.78
    DEF 590.59
    dimethyl isosorbide 770.83
    tetrachloroethylene 701.86
    eugenol 347.19
    triacetin 443.5
    span 80 379.89
    1,4-butanediol 159.56
    1,1-dichloroethane 1060.1
    2-methyl-1-pentanol 386.46
    methyl formate 277.52
    2-methyl-1-butanol 547.37
    n-decane 177.63
    butyronitrile 947.51
    3,7-dimethyl-1-octanol 454.15
    1-chlorooctane 391.73
    1-chlorotetradecane 182.4
    n-nonane 187.77
    undecane 133.46
    tert-butylcyclohexane 215.09
    cyclooctane 256.79
    cyclopentanol 576.59
    tetrahydropyran 1736.09
    tert-amyl methyl ether 756.46
    2,5,8-trioxanonane 703.12
    1-hexene 638.84
    2-isopropoxyethanol 441.26
    2,2,2-trifluoroethanol 121.46
    methyl butyrate 593.74

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Wormwood (Mugwort) (Spain) 1 8008-93-3 Artemisia absinthium L., fam. Asteraceae (Compositae) 1.0%