Thujopsene

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  • Identifiers

    CAS number
    470-70-2

    Molecular formula
    C15H24

    SMILES
    CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C

    Safety labels

    Health Hazard
    Health

    Retention indicies (RI)

    • DB5: 1456.0
    • Carbowax: 1660.0

  • Odor profile

    Fragrance
    Woody 89.95%
    Dry 55.74%
    Amber 54.01%
    Cedar 43.64%
    Spicy 43.19%
    Sweet 40.65%
    Musk 34.0%
    Vetiver 33.6%
    Sandalwood 32.75%
    Balsamic 30.74%

     

    Flavor
    Woody 62.4%
    Sweet 59.99%
    Dry 47.26%
    Camphor 41.53%
    Pine 38.13%
    Wood 35.58%
    Earthy 35.38%
    Fresh 34.22%
    Fir needle 29.14%
    Balsam 28.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    9.89 (weak base)

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    259°C

    Flash point

    • 95.17 ˚C est.

  • Synonyms

    • Thujopsene
    • (-)-Thujopsene
    • 470-40-6
    • WIDDRENE
    • (-)-Thujopsen
    • Thujopsene, (-)-
    • Thujopsen
    • Sesquichamene
    • (-)-widdrene
    • UNII-E116U47P7N
    • cis-(-)-Thujopsene
    • E116U47P7N
    • THUJOPSENE [MI]
    • EINECS 207-426-8
    • NSC 44707
    • cis-Thujopsene
    • CHEBI:9578
    • NSC-44707
    • (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene
    • Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-
    • (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene
    • CYCLOPROPA(D)NAPHTHALENE, 1,1A,4,4A,5,6,7,8-OCTAHYDRO-2,4A,8,8-TETRAMETHYL-, (1AS-(1A.ALPHA.,4A.BETA.,8AR*))-
    • Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-
    • Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [1aS-(1a.alpha.,4a.beta.,8aR*)]-
    • (1S,6S,10S)-2,2,6,9-Tetramethyltricyclo(8.1.0.0(1.6))undec-8-ene
    • (1S,6S,10S)-2,2,6,9-Tetramethyltricyclo[8.1.0.0(1.6)]undec-8-ene
    • (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa(d)naphthalene
    • (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1H,1aH,4H,4aH,5H,6H,7H,8H-cyclopropa(e)naphthalene
    • (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1H,1aH,4H,4aH,5H,6H,7H,8H-cyclopropa[e]naphthalene
    • Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-
    • Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-
    • CHEBI:61736
    • WXQGPFZDVCRBME-QEJZJMRPSA-N
    • AKOS015914102
    • HY-W587878
    • LMPR0103860001
    • (-)-Thujopsene, >=97.0% (GC)
    • Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS-(1aalpha,4abeta,8aR*))-
    • FT171510
    • C09740
    • Q15269711
    • (1AS-(1aalpha,4abeta,8aR*))-1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethylcyclopropa(d)naphthalene
    • 207-426-8

  • Applications

    Thujopsene (CAS 470-70-2) is a sesquiterpene component of cedarwood essential oils used primarily in the fragrance industry. It is employed as a fragrance ingredient in perfumery and in cosmetic formulations to impart a cedar woody note, and is also found in household fragrance products. In industrial manufacturing, it is often evaluated as an intermediate in the synthesis of other aroma compounds for fragrance applications. Additionally, depending on formulation and local regulations, thujopsene may function as a scent fixative in formulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.66
    methanol 40.73
    isopropanol 75.2
    water 0.3
    ethyl acetate 160.52
    n-propanol 82.57
    acetone 186.93
    n-butanol 85.16
    acetonitrile 93.83
    DMF 223.35
    toluene 248.4
    isobutanol 72.1
    1,4-dioxane 317.17
    methyl acetate 143.74
    THF 557.04
    2-butanone 187.71
    n-pentanol 55.83
    sec-butanol 67.17
    n-hexane 34.52
    ethylene glycol 13.62
    NMP 204.63
    cyclohexane 74.28
    DMSO 90.43
    n-butyl acetate 188.62
    n-octanol 76.04
    chloroform 311.4
    n-propyl acetate 113.24
    acetic acid 42.49
    dichloromethane 244.39
    cyclohexanone 312.07
    propylene glycol 20.98
    isopropyl acetate 154.59
    DMAc 193.34
    2-ethoxyethanol 75.27
    isopentanol 78.43
    n-heptane 51.71
    ethyl formate 77.18
    1,2-dichloroethane 176.32
    n-hexanol 121.67
    2-methoxyethanol 110.05
    isobutyl acetate 112.54
    tetrachloromethane 100.9
    n-pentyl acetate 136.38
    transcutol 187.61
    n-heptanol 81.65
    ethylbenzene 135.28
    MIBK 156.41
    2-propoxyethanol 178.8
    tert-butanol 96.35
    MTBE 164.23
    2-butoxyethanol 120.39
    propionic acid 56.43
    o-xylene 164.15
    formic acid 10.05
    diethyl ether 167.8
    m-xylene 200.22
    p-xylene 173.55
    chlorobenzene 189.78
    dimethyl carbonate 91.51
    n-octane 25.61
    formamide 25.32
    cyclopentanone 393.58
    2-pentanone 183.22
    anisole 192.43
    cyclopentyl methyl ether 262.89
    gamma-butyrolactone 289.78
    1-methoxy-2-propanol 113.97
    pyridine 251.75
    3-pentanone 166.86
    furfural 199.41
    n-dodecane 19.25
    diethylene glycol 89.34
    diisopropyl ether 98.61
    tert-amyl alcohol 77.97
    acetylacetone 231.28
    n-hexadecane 23.28
    acetophenone 163.57
    methyl propionate 147.25
    isopentyl acetate 198.45
    trichloroethylene 284.06
    n-nonanol 79.21
    cyclohexanol 104.83
    benzyl alcohol 100.72
    2-ethylhexanol 100.88
    isooctanol 72.66
    dipropyl ether 172.4
    1,2-dichlorobenzene 186.83
    ethyl lactate 56.25
    propylene carbonate 150.67
    n-methylformamide 73.31
    2-pentanol 68.95
    n-pentane 38.88
    1-propoxy-2-propanol 151.04
    1-methoxy-2-propyl acetate 221.55
    2-(2-methoxypropoxy) propanol 113.82
    mesitylene 144.82
    ε-caprolactone 219.84
    p-cymene 121.29
    epichlorohydrin 278.31
    1,1,1-trichloroethane 229.59
    2-aminoethanol 29.85
    morpholine-4-carbaldehyde 243.62
    sulfolane 246.05
    2,2,4-trimethylpentane 24.36
    2-methyltetrahydrofuran 306.78
    n-hexyl acetate 172.68
    isooctane 28.25
    2-(2-butoxyethoxy)ethanol 128.33
    sec-butyl acetate 102.29
    tert-butyl acetate 182.73
    decalin 46.01
    glycerin 27.42
    diglyme 246.88
    acrylic acid 45.72
    isopropyl myristate 99.55
    n-butyric acid 89.77
    acetyl acetate 129.0
    di(2-ethylhexyl) phthalate 78.99
    ethyl propionate 123.61
    nitromethane 103.07
    1,2-diethoxyethane 152.14
    benzonitrile 154.38
    trioctyl phosphate 64.29
    1-bromopropane 149.09
    gamma-valerolactone 340.68
    n-decanol 62.49
    triethyl phosphate 84.94
    4-methyl-2-pentanol 64.49
    propionitrile 123.14
    vinylene carbonate 148.24
    1,1,2-trichlorotrifluoroethane 126.45
    DMS 155.6
    cumene 100.95
    2-octanol 62.05
    2-hexanone 131.55
    octyl acetate 106.42
    limonene 139.15
    1,2-dimethoxyethane 197.91
    ethyl orthosilicate 85.6
    tributyl phosphate 68.8
    diacetone alcohol 132.33
    N,N-dimethylaniline 137.59
    acrylonitrile 122.7
    aniline 141.21
    1,3-propanediol 54.03
    bromobenzene 238.79
    dibromomethane 186.75
    1,1,2,2-tetrachloroethane 221.38
    2-methyl-cyclohexyl acetate 151.3
    tetrabutyl urea 92.02
    diisobutyl methanol 80.45
    2-phenylethanol 153.08
    styrene 144.21
    dioctyl adipate 107.75
    dimethyl sulfate 111.73
    ethyl butyrate 150.27
    methyl lactate 62.06
    butyl lactate 84.55
    diethyl carbonate 104.1
    propanediol butyl ether 76.33
    triethyl orthoformate 119.7
    p-tert-butyltoluene 128.49
    methyl 4-tert-butylbenzoate 166.48
    morpholine 270.25
    tert-butylamine 80.43
    n-dodecanol 50.61
    dimethoxymethane 217.38
    ethylene carbonate 139.0
    cyrene 112.44
    2-ethoxyethyl acetate 163.64
    2-ethylhexyl acetate 171.19
    1,2,4-trichlorobenzene 197.63
    4-methylpyridine 267.4
    dibutyl ether 114.56
    2,6-dimethyl-4-heptanol 80.45
    DEF 160.33
    dimethyl isosorbide 233.03
    tetrachloroethylene 163.08
    eugenol 128.31
    triacetin 149.02
    span 80 100.31
    1,4-butanediol 25.14
    1,1-dichloroethane 181.84
    2-methyl-1-pentanol 56.47
    methyl formate 63.21
    2-methyl-1-butanol 71.1
    n-decane 33.58
    butyronitrile 122.29
    3,7-dimethyl-1-octanol 80.82
    1-chlorooctane 84.39
    1-chlorotetradecane 42.23
    n-nonane 30.41
    undecane 25.04
    tert-butylcyclohexane 41.96
    cyclooctane 44.65
    cyclopentanol 117.52
    tetrahydropyran 310.9
    tert-amyl methyl ether 123.32
    2,5,8-trioxanonane 170.88
    1-hexene 76.39
    2-isopropoxyethanol 75.56
    2,2,2-trifluoroethanol 29.84
    methyl butyrate 132.43

    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
Cedarwood, Mulanje Widdringtonia whytei Rendle, fam. Cupressaceae 31.9%
Cedarwood Texas 1 Juniperus mexicana L., fam. Cupressaceae 29.0%
Cedarwood Texas 2 Juniperus mexicana L., fam. Cupressaceae 32.5%
Cedarwood Virginia 2 8000-27-9 Juniperus virginiana L., fam. Cupressaceae 18.9%
Cedarwood Virginia 3 8000-27-9 Juniperus virginiana L., fam. Cupressaceae 15.1%
Cypress 8013-86-3 Cupressus sempervirens L. (C. fastigiata DC), fam. Cupressaceae 0.1%
Juniper branch 8012-91-7 Juniperus communis L., fam. Cupressaceae 25.3%
Mullilam Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.15%
Verbena 2 8024-12-2 Lippia citriodora Kunth., fam. Verbenaceae 0.2%
Cajuput (Vietnam) 2 8008-98-8 Melaleuca cajuputi Powell, var. cajuputi, fam. Myrtaceae 0.01%
Seafennel 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 0.22%
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 0.23%
Angelica root (Finland) 4 8015-64-3 Angelica archangelica L. var. archangelica, fam. Apiaceae (Umbelliferae) 0.3%
Angelica root (Finland) 3 8015-64-3 Angelica archangelica L. var. sativa, fam. Apiaceae (Umbelliferae) 0.2%
Cupressus funebris Cupressus funebris Endl., fam. Cupressaceae 21.62%
Pterodon polygalaeflorus Pterodon polygalaeflorus Benth., fam. Leguminosae 2.8%
Tanacetum parthenium (The Netherlands) Tanacetum parthenium (L.) Schultz-Bip. (Feverfew), Asteraceae (Compositae) 0.1%
Tessaria absinthioides (Argentina) Tessaria absinthioides (Hook et Arn.) D. Candole, fam. Asteraceae (Comp.) 1.15%
Cedarwood Virginia 4 8000-27-9 Juniperus virginiana L., fam. Cupressaceae 16.1%
Tansy (Netherlands) 1a leaf 8016-87-3 Tanacetum vulgare L. chrysantenyl chemotype, fam. Asteraceae (Compositae) 0.6%
Tansy (Netherlands) 1b flower 8016-87-3 Tanacetum vulgare L. chrysantenyl chemotype, fam. Asteraceae (Compositae) 0.4%
Eucalyptus globulus (Italy) 1a hydrodistiled 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.3%
Eucalyptus globulus (Italy) 1b CO2-extract 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.01%
Patchouli (India) 2 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 1.58%
Patchouli (Indonesia) 5 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 1.07%
Eugenia joenssonii leaf (Brazil) Eugenia joenssonii Kausel, fasm. Myrtaceae 2.2%