Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1R,3R,4S,5S)-

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  • Identifiers

    CAS number
    3284-85-3

    Molecular formula
    C10H18O

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

    Retention indicies (RI)

    • DB5: 1166.0

  • 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

    Molecular weight
    154.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    231°C

    Flash point est.
    77.25 ˚C

  • Synonyms

    • (+)-thujan-3-ol
    • (+)-Thujol
    • 3284-85-3
    • DTXSID50883966
    • Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1R,3R,4S,5S)-
    • (1R,3R,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
    • (1R,3R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol
    • (1R,3R,4S,5S)-4-methyl-1(propan-2-yl)bicyclo[3.1.0]hexan-3-ol
    • (1R,3R,4S,5S)-4-methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol
    • Bicyclo(3.1.0)hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1R,3R,4S,5S)-
    • Thujylalkohol
    • CHEBI:63902
    • DZVXRFMREAADPP-AXTSPUMRSA-N
    • DTXCID001023441
    • Q27132904

  • Applications

    Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1R,3R,4S,5S)- (CAS 3284-85-3) is a chiral bicyclic monoterpenoid alcohol used primarily as a fragrance ingredient in perfumes, personal care and household products; as a flavor modifier at very low levels where permitted; as a chiral building block and intermediate in organic synthesis for pharmaceuticals, agrochemical intermediates, pheromones and aroma chemicals (including conversion to esters/ethers and oxidized derivatives); as a terpene-compatible solubilizer/odor booster in formulations; as an analytical reference standard and for sensory research; and it is often evaluated for typical monoterpene bioactivities (antimicrobial, antioxidant, insect-repellent) in research settings, with use subject to IFRA guidance and applicable flavor/fragrance safety regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1284.95
    methanol 1173.07
    isopropanol 1308.62
    water 8.75
    ethyl acetate 824.78
    n-propanol 1023.14
    acetone 1091.39
    n-butanol 844.91
    acetonitrile 1016.12
    DMF 771.7
    toluene 256.09
    isobutanol 710.39
    1,4-dioxane 1604.37
    methyl acetate 819.99
    THF 2224.66
    2-butanone 801.95
    n-pentanol 393.7
    sec-butanol 658.55
    n-hexane 63.29
    ethylene glycol 313.12
    NMP 230.6
    cyclohexane 96.89
    DMSO 617.96
    n-butyl acetate 504.4
    n-octanol 236.41
    chloroform 1150.9
    n-propyl acetate 378.95
    acetic acid 430.34
    dichloromethane 885.77
    cyclohexanone 550.2
    propylene glycol 400.72
    isopropyl acetate 599.72
    DMAc 432.65
    2-ethoxyethanol 682.92
    isopentanol 639.62
    n-heptane 57.67
    ethyl formate 473.39
    1,2-dichloroethane 629.09
    n-hexanol 664.43
    2-methoxyethanol 1237.54
    isobutyl acetate 296.17
    tetrachloromethane 276.07
    n-pentyl acetate 268.57
    transcutol 1097.53
    n-heptanol 280.64
    ethylbenzene 148.82
    MIBK 474.83
    2-propoxyethanol 1086.57
    tert-butanol 1107.01
    MTBE 1034.15
    2-butoxyethanol 528.79
    propionic acid 435.99
    o-xylene 151.11
    formic acid 213.41
    diethyl ether 1004.93
    m-xylene 206.42
    p-xylene 205.24
    chlorobenzene 302.64
    dimethyl carbonate 253.19
    n-octane 32.79
    formamide 357.01
    cyclopentanone 809.38
    2-pentanone 667.53
    anisole 348.45
    cyclopentyl methyl ether 550.83
    gamma-butyrolactone 805.85
    1-methoxy-2-propanol 1033.37
    pyridine 643.75
    3-pentanone 410.08
    furfural 514.58
    n-dodecane 26.09
    diethylene glycol 775.49
    diisopropyl ether 310.08
    tert-amyl alcohol 590.63
    acetylacetone 678.27
    n-hexadecane 29.23
    acetophenone 231.82
    methyl propionate 518.53
    isopentyl acetate 478.11
    trichloroethylene 800.95
    n-nonanol 205.02
    cyclohexanol 368.4
    benzyl alcohol 238.46
    2-ethylhexanol 247.67
    isooctanol 220.85
    dipropyl ether 393.74
    1,2-dichlorobenzene 234.08
    ethyl lactate 192.4
    propylene carbonate 407.72
    n-methylformamide 617.36
    2-pentanol 522.15
    n-pentane 93.65
    1-propoxy-2-propanol 660.55
    1-methoxy-2-propyl acetate 585.49
    2-(2-methoxypropoxy) propanol 313.86
    mesitylene 144.51
    ε-caprolactone 463.11
    p-cymene 117.69
    epichlorohydrin 1006.07
    1,1,1-trichloroethane 627.29
    2-aminoethanol 578.61
    morpholine-4-carbaldehyde 554.24
    sulfolane 515.55
    2,2,4-trimethylpentane 44.71
    2-methyltetrahydrofuran 917.98
    n-hexyl acetate 346.75
    isooctane 58.34
    2-(2-butoxyethoxy)ethanol 479.85
    sec-butyl acetate 297.84
    tert-butyl acetate 572.13
    decalin 41.3
    glycerin 443.15
    diglyme 847.85
    acrylic acid 307.31
    isopropyl myristate 154.04
    n-butyric acid 601.84
    acetyl acetate 432.79
    di(2-ethylhexyl) phthalate 112.03
    ethyl propionate 351.25
    nitromethane 827.14
    1,2-diethoxyethane 562.68
    benzonitrile 309.39
    trioctyl phosphate 96.32
    1-bromopropane 462.48
    gamma-valerolactone 927.01
    n-decanol 153.32
    triethyl phosphate 128.82
    4-methyl-2-pentanol 371.83
    propionitrile 854.83
    vinylene carbonate 395.06
    1,1,2-trichlorotrifluoroethane 483.41
    DMS 279.07
    cumene 118.81
    2-octanol 187.99
    2-hexanone 363.91
    octyl acetate 171.3
    limonene 134.05
    1,2-dimethoxyethane 1007.86
    ethyl orthosilicate 135.96
    tributyl phosphate 110.25
    diacetone alcohol 534.37
    N,N-dimethylaniline 186.87
    acrylonitrile 789.66
    aniline 361.19
    1,3-propanediol 801.42
    bromobenzene 288.07
    dibromomethane 622.69
    1,1,2,2-tetrachloroethane 657.36
    2-methyl-cyclohexyl acetate 197.71
    tetrabutyl urea 118.38
    diisobutyl methanol 203.07
    2-phenylethanol 345.6
    styrene 163.38
    dioctyl adipate 138.47
    dimethyl sulfate 241.37
    ethyl butyrate 317.07
    methyl lactate 297.0
    butyl lactate 208.82
    diethyl carbonate 207.83
    propanediol butyl ether 359.73
    triethyl orthoformate 224.47
    p-tert-butyltoluene 125.99
    methyl 4-tert-butylbenzoate 241.34
    morpholine 1374.61
    tert-butylamine 737.2
    n-dodecanol 118.12
    dimethoxymethane 871.29
    ethylene carbonate 386.2
    cyrene 194.94
    2-ethoxyethyl acetate 394.93
    2-ethylhexyl acetate 316.74
    1,2,4-trichlorobenzene 243.34
    4-methylpyridine 526.35
    dibutyl ether 261.23
    2,6-dimethyl-4-heptanol 203.07
    DEF 387.7
    dimethyl isosorbide 419.76
    tetrachloroethylene 460.33
    eugenol 238.3
    triacetin 245.07
    span 80 243.33
    1,4-butanediol 279.85
    1,1-dichloroethane 801.48
    2-methyl-1-pentanol 279.11
    methyl formate 479.2
    2-methyl-1-butanol 469.67
    n-decane 43.54
    butyronitrile 785.38
    3,7-dimethyl-1-octanol 229.58
    1-chlorooctane 145.2
    1-chlorotetradecane 57.71
    n-nonane 41.32
    undecane 32.94
    tert-butylcyclohexane 49.98
    cyclooctane 37.4
    cyclopentanol 477.1
    tetrahydropyran 1113.32
    tert-amyl methyl ether 430.95
    2,5,8-trioxanonane 472.68
    1-hexene 187.87
    2-isopropoxyethanol 492.97
    2,2,2-trifluoroethanol 234.7
    methyl butyrate 380.67

    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
Ylang Ylang fruit (Cameroon) 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson, fam. Annonaceae 0.2%
Cypress (Morocco) 8013-86-3 Cupressus sempervirens L. (C. fastigiata DC), fam. Cupressaceae 1.3%
Santolina insularis (Italy) 1a CO2-extract Santolina insularis L., fam. Asteraceae (Compositae) 3.6%
Argyranthemum adauctum ssp. erythrocarpon Argyranthemum adauctum ssp. erythrocarpon Humphries, fam. Asteraceae 0.5%