17-Hydroxy-28-norolean-12-ene-3,16-dione

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  • Identifiers

    CAS number
    81426-90-6

    Molecular formula
    C29H44O3

    SMILES
    C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)O)C)C)(C)C

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  • Odor profile

    Fragrance
    Woody 84.63%
    Cedar 52.95%
    Amber 52.35%
    Dry 47.38%
    Camphoreous 42.38%
    Earthy 38.5%
    Musk 37.99%
    Tobacco 36.3%
    Spicy 35.81%
    Vetiver 33.19%

     

    Flavor
    Woody 54.7%
    Camphor 50.77%
    Bitter 44.67%
    Pine 36.54%
    Spicy 34.44%
    Herbal 34.38%
    Minty 30.55%
    Earthy 30.2%
    Balsam 28.84%
    Fresh 27.92%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    6.79 (neutral)

    Molecular weight
    440.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    260°C

    Flash point

    • 240.17 ˚C est.

  • Synonyms

    • CHEMBL4799170
    • DTXSID201273452
    • 17-Hydroxy-28-norolean-12-ene-3,16-dione
    • 17beta-hydroxy-28-norolean-12-ene-3,16-dione
    • (4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-Hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,4a,5,6,6a,6b,7,8a,9,10,11,12,12a,14,14a,14b-hexadecahydropicene-3,8(2H,4H)-dione
    • 81426-90-6
    • 81426-90-6

  • Applications

    17-Hydroxy-28-norolean-12-ene-3,16-dione (CAS 81426-90-6) is primarily used as an intermediate in the synthesis of steroid-based pharmaceuticals and other bioactive compounds, providing a steroidal scaffold for downstream functionalization; in the cosmetics and personal-care sector, it is evaluated as a synthetic intermediate for cosmetic actives and related formulations; in industrial manufacturing, it serves as a versatile building block for the preparation of complex organic molecules; and in polymer science or materials development, it can be explored as a rigid steroidal motif for specialty polymers. These applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.17
    methanol 8.58
    isopropanol 15.77
    water 0.0
    ethyl acetate 10.19
    n-propanol 25.48
    acetone 13.43
    n-butanol 21.8
    acetonitrile 4.61
    DMF 95.23
    toluene 21.01
    isobutanol 16.0
    1,4-dioxane 51.8
    methyl acetate 8.84
    THF 84.85
    2-butanone 18.07
    n-pentanol 13.39
    sec-butanol 8.95
    n-hexane 0.49
    ethylene glycol 1.29
    NMP 49.48
    cyclohexane 0.71
    DMSO 16.15
    n-butyl acetate 10.54
    n-octanol 5.3
    chloroform 37.22
    n-propyl acetate 7.77
    acetic acid 8.67
    dichloromethane 17.62
    cyclohexanone 27.9
    propylene glycol 3.42
    isopropyl acetate 10.82
    DMAc 51.73
    2-ethoxyethanol 22.61
    isopentanol 13.3
    n-heptane 0.42
    ethyl formate 4.94
    1,2-dichloroethane 11.31
    n-hexanol 15.34
    2-methoxyethanol 36.23
    isobutyl acetate 8.36
    tetrachloromethane 4.64
    n-pentyl acetate 13.88
    transcutol 43.46
    n-heptanol 9.85
    ethylbenzene 7.98
    MIBK 11.87
    2-propoxyethanol 59.16
    tert-butanol 9.81
    MTBE 8.34
    2-butoxyethanol 30.61
    propionic acid 7.5
    o-xylene 8.58
    formic acid 2.79
    diethyl ether 15.41
    m-xylene 11.08
    p-xylene 8.01
    chlorobenzene 14.63
    dimethyl carbonate 10.84
    n-octane 0.16
    formamide 4.78
    cyclopentanone 40.6
    2-pentanone 17.02
    anisole 19.42
    cyclopentyl methyl ether 25.02
    gamma-butyrolactone 31.13
    1-methoxy-2-propanol 42.97
    pyridine 45.78
    3-pentanone 13.57
    furfural 28.42
    n-dodecane 0.09
    diethylene glycol 20.52
    diisopropyl ether 3.56
    tert-amyl alcohol 5.75
    acetylacetone 16.84
    n-hexadecane 0.11
    acetophenone 15.56
    methyl propionate 14.6
    isopentyl acetate 12.49
    trichloroethylene 30.15
    n-nonanol 6.38
    cyclohexanol 9.69
    benzyl alcohol 17.71
    2-ethylhexanol 6.27
    isooctanol 7.5
    dipropyl ether 8.98
    1,2-dichlorobenzene 12.23
    ethyl lactate 6.9
    propylene carbonate 12.21
    n-methylformamide 17.72
    2-pentanol 8.87
    n-pentane 0.6
    1-propoxy-2-propanol 35.08
    1-methoxy-2-propyl acetate 25.06
    2-(2-methoxypropoxy) propanol 18.46
    mesitylene 5.1
    ε-caprolactone 23.17
    p-cymene 4.03
    epichlorohydrin 41.31
    1,1,1-trichloroethane 11.6
    2-aminoethanol 6.74
    morpholine-4-carbaldehyde 77.06
    sulfolane 31.23
    2,2,4-trimethylpentane 0.35
    2-methyltetrahydrofuran 25.59
    n-hexyl acetate 14.38
    isooctane 0.34
    2-(2-butoxyethoxy)ethanol 27.08
    sec-butyl acetate 6.79
    tert-butyl acetate 11.9
    decalin 0.61
    glycerin 6.13
    diglyme 45.4
    acrylic acid 6.93
    isopropyl myristate 4.59
    n-butyric acid 14.31
    acetyl acetate 7.73
    di(2-ethylhexyl) phthalate 8.14
    ethyl propionate 8.27
    nitromethane 12.93
    1,2-diethoxyethane 14.55
    benzonitrile 13.34
    trioctyl phosphate 5.16
    1-bromopropane 7.62
    gamma-valerolactone 68.34
    n-decanol 3.45
    triethyl phosphate 5.77
    4-methyl-2-pentanol 6.04
    propionitrile 9.88
    vinylene carbonate 15.09
    1,1,2-trichlorotrifluoroethane 25.04
    DMS 12.64
    cumene 4.57
    2-octanol 4.54
    2-hexanone 11.06
    octyl acetate 6.47
    limonene 4.07
    1,2-dimethoxyethane 36.51
    ethyl orthosilicate 6.36
    tributyl phosphate 4.61
    diacetone alcohol 16.4
    N,N-dimethylaniline 14.5
    acrylonitrile 11.45
    aniline 20.65
    1,3-propanediol 14.0
    bromobenzene 14.44
    dibromomethane 12.19
    1,1,2,2-tetrachloroethane 25.35
    2-methyl-cyclohexyl acetate 10.46
    tetrabutyl urea 7.65
    diisobutyl methanol 3.75
    2-phenylethanol 22.3
    styrene 8.74
    dioctyl adipate 8.48
    dimethyl sulfate 14.63
    ethyl butyrate 8.44
    methyl lactate 11.23
    butyl lactate 14.16
    diethyl carbonate 5.47
    propanediol butyl ether 18.25
    triethyl orthoformate 9.42
    p-tert-butyltoluene 4.27
    methyl 4-tert-butylbenzoate 19.96
    morpholine 75.97
    tert-butylamine 5.06
    n-dodecanol 1.84
    dimethoxymethane 59.23
    ethylene carbonate 11.6
    cyrene 22.73
    2-ethoxyethyl acetate 21.61
    2-ethylhexyl acetate 9.59
    1,2,4-trichlorobenzene 18.34
    4-methylpyridine 36.93
    dibutyl ether 3.8
    2,6-dimethyl-4-heptanol 3.75
    DEF 21.6
    dimethyl isosorbide 33.62
    tetrachloroethylene 16.65
    eugenol 21.91
    triacetin 14.47
    span 80 16.38
    1,4-butanediol 4.84
    1,1-dichloroethane 11.35
    2-methyl-1-pentanol 8.5
    methyl formate 9.44
    2-methyl-1-butanol 11.77
    n-decane 0.26
    butyronitrile 10.34
    3,7-dimethyl-1-octanol 4.74
    1-chlorooctane 1.86
    1-chlorotetradecane 0.45
    n-nonane 0.2
    undecane 0.14
    tert-butylcyclohexane 0.58
    cyclooctane 0.34
    cyclopentanol 12.6
    tetrahydropyran 35.85
    tert-amyl methyl ether 5.99
    2,5,8-trioxanonane 26.44
    1-hexene 2.77
    2-isopropoxyethanol 15.61
    2,2,2-trifluoroethanol 3.3
    methyl butyrate 9.63

    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