Tricyclohumuladiol

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  • Identifiers

    CAS number
    21446-02-6

    Molecular formula
    C15H26O2

    SMILES
    C[C@@]1(CC[C@H]([C@@]2(C[C@@H]2[C@@H]3[C@@H]1CC3(C)C)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 71.78%
    Earthy 53.07%
    Herbal 51.98%
    Camphoreous 51.33%
    Spicy 49.5%
    Balsamic 49.04%
    Sweet 46.58%
    Mint 45.5%
    Pine 41.8%
    Cooling 36.45%

     

    Flavor
    Herbal 53.8%
    Sweet 46.9%
    Earthy 46.82%
    Woody 45.75%
    Minty 45.18%
    Fruity 40.2%
    Pine 39.58%
    Camphor 39.27%
    Spicy 36.41%
    Balsam 33.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    9.58 (weak base)

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    381°C

    Flash point

    • 124.64 ˚C est.

  • Synonyms

    • tricyclohumuladiol
    • 21446-02-6
    • (1R,2R,4R,5R,8S,9S)-4,8,11,11-tetramethyltricyclo[7.2.0.02,4]undecane-5,8-diol
    • (1R,2R,4R,5R,8S,9S)-4,8,11,11-tetramethyltricyclo(7.2.0.02,4)undecane-5,8-diol
    • RefChem:191429
    • CHEMBL465350
    • DTXSID301316114
    • (1R,2R,4R,5R,8S,9S)-4,8,11,11-Tetramethyltricyclo[7.2.0.0~2,4~]undecane-5,8-diol
    • 21446-02-6

  • Applications

    Tricyclohumuladiol (CAS 21446-02-6) is typically evaluated for fragrance and aroma applications, where it may serve as an odorant or aroma contributor in perfumery and in cosmetics/personal care products. It can also be explored as a fragrance additive in household products. In addition, it is often considered as an intermediate in organic synthesis for specialty chemicals in industrial manufacturing. Furthermore, it may be evaluated for flavor/aroma uses in food and beverage contexts, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 100.32
    methanol 128.76
    isopropanol 101.11
    water 2.43
    ethyl acetate 53.96
    n-propanol 81.93
    acetone 111.4
    n-butanol 71.25
    acetonitrile 58.34
    DMF 165.56
    toluene 29.06
    isobutanol 63.88
    1,4-dioxane 135.5
    methyl acetate 57.41
    THF 278.39
    2-butanone 79.7
    n-pentanol 49.83
    sec-butanol 54.28
    n-hexane 2.66
    ethylene glycol 52.55
    NMP 83.86
    cyclohexane 4.09
    DMSO 157.19
    n-butyl acetate 48.94
    n-octanol 41.36
    chloroform 109.7
    n-propyl acetate 42.73
    acetic acid 55.8
    dichloromethane 73.26
    cyclohexanone 95.14
    propylene glycol 66.81
    isopropyl acetate 52.73
    DMAc 113.86
    2-ethoxyethanol 102.0
    isopentanol 61.4
    n-heptane 4.53
    ethyl formate 51.29
    1,2-dichloroethane 46.25
    n-hexanol 69.83
    2-methoxyethanol 163.27
    isobutyl acetate 40.32
    tetrachloromethane 20.53
    n-pentyl acetate 42.89
    transcutol 111.35
    n-heptanol 48.89
    ethylbenzene 22.28
    MIBK 61.94
    2-propoxyethanol 156.6
    tert-butanol 99.2
    MTBE 56.56
    2-butoxyethanol 96.97
    propionic acid 42.92
    o-xylene 22.29
    formic acid 36.62
    diethyl ether 49.17
    m-xylene 29.17
    p-xylene 29.17
    chlorobenzene 32.87
    dimethyl carbonate 35.98
    n-octane 3.0
    formamide 56.82
    cyclopentanone 158.5
    2-pentanone 70.4
    anisole 52.74
    cyclopentyl methyl ether 67.1
    gamma-butyrolactone 131.14
    1-methoxy-2-propanol 150.7
    pyridine 69.79
    3-pentanone 44.14
    furfural 106.48
    n-dodecane 2.58
    diethylene glycol 150.53
    diisopropyl ether 18.88
    tert-amyl alcohol 56.32
    acetylacetone 92.43
    n-hexadecane 2.91
    acetophenone 55.19
    methyl propionate 50.45
    isopentyl acetate 57.77
    trichloroethylene 82.88
    n-nonanol 40.24
    cyclohexanol 47.18
    benzyl alcohol 55.81
    2-ethylhexanol 38.48
    isooctanol 40.76
    dipropyl ether 36.06
    1,2-dichlorobenzene 33.05
    ethyl lactate 44.57
    propylene carbonate 67.57
    n-methylformamide 81.06
    2-pentanol 46.08
    n-pentane 3.39
    1-propoxy-2-propanol 104.74
    1-methoxy-2-propyl acetate 83.5
    2-(2-methoxypropoxy) propanol 72.6
    mesitylene 19.0
    ε-caprolactone 74.0
    p-cymene 21.12
    epichlorohydrin 133.55
    1,1,1-trichloroethane 46.12
    2-aminoethanol 77.76
    morpholine-4-carbaldehyde 123.69
    sulfolane 133.32
    2,2,4-trimethylpentane 2.92
    2-methyltetrahydrofuran 97.74
    n-hexyl acetate 53.6
    isooctane 3.54
    2-(2-butoxyethoxy)ethanol 89.46
    sec-butyl acetate 34.99
    tert-butyl acetate 60.33
    decalin 4.24
    glycerin 95.56
    diglyme 134.23
    acrylic acid 40.56
    isopropyl myristate 25.75
    n-butyric acid 58.4
    acetyl acetate 41.99
    di(2-ethylhexyl) phthalate 31.67
    ethyl propionate 37.91
    nitromethane 98.18
    1,2-diethoxyethane 45.8
    benzonitrile 52.55
    trioctyl phosphate 27.77
    1-bromopropane 27.35
    gamma-valerolactone 178.13
    n-decanol 30.27
    triethyl phosphate 26.62
    4-methyl-2-pentanol 41.31
    propionitrile 52.22
    vinylene carbonate 67.16
    1,1,2-trichlorotrifluoroethane 101.48
    DMS 37.78
    cumene 20.38
    2-octanol 32.5
    2-hexanone 50.91
    octyl acetate 32.92
    limonene 22.98
    1,2-dimethoxyethane 140.59
    ethyl orthosilicate 25.83
    tributyl phosphate 23.23
    diacetone alcohol 87.84
    N,N-dimethylaniline 42.69
    acrylonitrile 61.78
    aniline 40.48
    1,3-propanediol 91.38
    bromobenzene 30.19
    dibromomethane 47.22
    1,1,2,2-tetrachloroethane 74.91
    2-methyl-cyclohexyl acetate 44.58
    tetrabutyl urea 33.43
    diisobutyl methanol 29.96
    2-phenylethanol 69.83
    styrene 21.33
    dioctyl adipate 31.96
    dimethyl sulfate 53.47
    ethyl butyrate 40.28
    methyl lactate 59.67
    butyl lactate 46.7
    diethyl carbonate 29.01
    propanediol butyl ether 79.18
    triethyl orthoformate 34.07
    p-tert-butyltoluene 21.6
    methyl 4-tert-butylbenzoate 63.46
    morpholine 139.65
    tert-butylamine 51.62
    n-dodecanol 21.96
    dimethoxymethane 138.28
    ethylene carbonate 56.61
    cyrene 78.05
    2-ethoxyethyl acetate 55.4
    2-ethylhexyl acetate 41.62
    1,2,4-trichlorobenzene 40.53
    4-methylpyridine 66.09
    dibutyl ether 24.05
    2,6-dimethyl-4-heptanol 29.96
    DEF 54.9
    dimethyl isosorbide 104.22
    tetrachloroethylene 49.69
    eugenol 65.9
    triacetin 52.68
    span 80 59.94
    1,4-butanediol 50.71
    1,1-dichloroethane 52.44
    2-methyl-1-pentanol 40.89
    methyl formate 70.62
    2-methyl-1-butanol 48.48
    n-decane 4.53
    butyronitrile 55.92
    3,7-dimethyl-1-octanol 38.38
    1-chlorooctane 18.29
    1-chlorotetradecane 7.32
    n-nonane 3.93
    undecane 3.31
    tert-butylcyclohexane 4.67
    cyclooctane 2.57
    cyclopentanol 67.31
    tetrahydropyran 94.1
    tert-amyl methyl ether 36.6
    2,5,8-trioxanonane 100.15
    1-hexene 10.79
    2-isopropoxyethanol 80.68
    2,2,2-trifluoroethanol 36.05
    methyl butyrate 49.35

    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