(3beta)-3,17-Dihydroxy-28-norolean-12-en-16-one

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  • Identifiers

    CAS number
    81426-91-7

    Molecular formula
    C29H46O3

    SMILES
    C[C@]12CC[C@@H](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)O

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  • Odor profile

    Fragrance
    Woody 84.81%
    Amber 52.56%
    Cedar 49.71%
    Dry 48.25%
    Camphoreous 43.08%
    Earthy 42.58%
    Spicy 39.74%
    Balsamic 38.93%
    Musk 37.8%
    Sweet 34.81%

     

    Flavor
    Woody 64.74%
    Camphor 55.21%
    Pine 46.24%
    Earthy 41.57%
    Bitter 41.04%
    Spicy 40.36%
    Herbal 39.0%
    Balsam 37.44%
    Earth 35.35%
    Fresh 33.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    7.27 (neutral)

    Molecular weight
    442.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    142°C

    Flash point

    • 247.86 ˚C est.

  • Synonyms

    • 81426-91-7
    • RefChem:69159
    • (3beta)-3,17-Dihydroxy-28-norolean-12-en-16-one
    • (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
    • CHEMBL4744794
    • SCHEMBL21827117
    • DTXSID501256784
    • (3I(2))-3,17-Dihydroxy-28-norolean-12-en-16-one
    • (4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a,10-Dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-5(1H)-one
    • 81426-91-7

  • Applications

    (3beta)-3,17-Dihydroxy-28-norolean-12-en-16-one (CAS 81426-91-7) is primarily used as a steroidal framework in pharmaceutical development, serving as an intermediate or building block for the synthesis of steroidal drugs and related bioactive compounds; in cosmetics and personal care, it can be employed as a chiral scaffold for formulation development and active ingredient research; in industrial and academic R&D, it is often used as a reference compound for structure-activity relationship (SAR) studies and as a synthetic precursor in medicinal chemistry programs; overall, its applications are best described as an intermediate or scaffold rather than a finished product, and usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.7
    methanol 8.9
    isopropanol 13.7
    water 0.01
    ethyl acetate 9.14
    n-propanol 22.25
    acetone 11.6
    n-butanol 19.59
    acetonitrile 3.41
    DMF 82.76
    toluene 15.29
    isobutanol 14.02
    1,4-dioxane 50.83
    methyl acetate 7.62
    THF 93.01
    2-butanone 15.15
    n-pentanol 12.59
    sec-butanol 8.18
    n-hexane 0.5
    ethylene glycol 1.27
    NMP 42.01
    cyclohexane 0.62
    DMSO 16.58
    n-butyl acetate 10.28
    n-octanol 6.59
    chloroform 26.61
    n-propyl acetate 7.02
    acetic acid 7.61
    dichloromethane 12.87
    cyclohexanone 22.96
    propylene glycol 3.42
    isopropyl acetate 9.91
    DMAc 46.46
    2-ethoxyethanol 22.4
    isopentanol 12.23
    n-heptane 0.51
    ethyl formate 4.56
    1,2-dichloroethane 9.08
    n-hexanol 14.66
    2-methoxyethanol 35.4
    isobutyl acetate 7.74
    tetrachloromethane 3.85
    n-pentyl acetate 14.67
    transcutol 48.93
    n-heptanol 11.53
    ethylbenzene 6.65
    MIBK 11.09
    2-propoxyethanol 57.51
    tert-butanol 9.4
    MTBE 8.94
    2-butoxyethanol 33.59
    propionic acid 6.66
    o-xylene 6.91
    formic acid 2.82
    diethyl ether 14.24
    m-xylene 9.46
    p-xylene 6.44
    chlorobenzene 10.99
    dimethyl carbonate 9.69
    n-octane 0.2
    formamide 4.51
    cyclopentanone 35.49
    2-pentanone 15.13
    anisole 16.84
    cyclopentyl methyl ether 23.82
    gamma-butyrolactone 26.84
    1-methoxy-2-propanol 41.51
    pyridine 36.68
    3-pentanone 11.78
    furfural 22.87
    n-dodecane 0.1
    diethylene glycol 20.37
    diisopropyl ether 3.67
    tert-amyl alcohol 5.78
    acetylacetone 15.36
    n-hexadecane 0.13
    acetophenone 13.66
    methyl propionate 13.17
    isopentyl acetate 12.46
    trichloroethylene 22.85
    n-nonanol 7.78
    cyclohexanol 8.62
    benzyl alcohol 15.91
    2-ethylhexanol 6.59
    isooctanol 8.86
    dipropyl ether 9.66
    1,2-dichlorobenzene 9.41
    ethyl lactate 6.46
    propylene carbonate 10.56
    n-methylformamide 15.26
    2-pentanol 8.34
    n-pentane 0.59
    1-propoxy-2-propanol 35.77
    1-methoxy-2-propyl acetate 24.98
    2-(2-methoxypropoxy) propanol 20.11
    mesitylene 4.69
    ε-caprolactone 20.05
    p-cymene 4.11
    epichlorohydrin 36.11
    1,1,1-trichloroethane 8.69
    2-aminoethanol 6.55
    morpholine-4-carbaldehyde 67.87
    sulfolane 27.92
    2,2,4-trimethylpentane 0.39
    2-methyltetrahydrofuran 23.8
    n-hexyl acetate 15.42
    isooctane 0.39
    2-(2-butoxyethoxy)ethanol 30.8
    sec-butyl acetate 6.33
    tert-butyl acetate 11.44
    decalin 0.6
    glycerin 6.47
    diglyme 48.92
    acrylic acid 6.08
    isopropyl myristate 4.86
    n-butyric acid 12.85
    acetyl acetate 6.93
    di(2-ethylhexyl) phthalate 8.17
    ethyl propionate 7.49
    nitromethane 11.04
    1,2-diethoxyethane 15.71
    benzonitrile 10.51
    trioctyl phosphate 5.68
    1-bromopropane 5.94
    gamma-valerolactone 58.95
    n-decanol 4.25
    triethyl phosphate 5.55
    4-methyl-2-pentanol 6.12
    propionitrile 7.2
    vinylene carbonate 12.32
    1,1,2-trichlorotrifluoroethane 22.06
    DMS 11.98
    cumene 4.2
    2-octanol 5.33
    2-hexanone 9.83
    octyl acetate 7.0
    limonene 4.2
    1,2-dimethoxyethane 35.0
    ethyl orthosilicate 6.28
    tributyl phosphate 4.76
    diacetone alcohol 15.79
    N,N-dimethylaniline 13.52
    acrylonitrile 8.37
    aniline 16.66
    1,3-propanediol 13.44
    bromobenzene 10.38
    dibromomethane 9.13
    1,1,2,2-tetrachloroethane 19.86
    2-methyl-cyclohexyl acetate 10.0
    tetrabutyl urea 7.74
    diisobutyl methanol 4.22
    2-phenylethanol 20.07
    styrene 6.99
    dioctyl adipate 8.64
    dimethyl sulfate 13.38
    ethyl butyrate 8.16
    methyl lactate 10.86
    butyl lactate 14.97
    diethyl carbonate 5.05
    propanediol butyl ether 21.37
    triethyl orthoformate 9.34
    p-tert-butyltoluene 4.46
    methyl 4-tert-butylbenzoate 20.04
    morpholine 72.31
    tert-butylamine 4.93
    n-dodecanol 2.25
    dimethoxymethane 57.34
    ethylene carbonate 9.91
    cyrene 21.17
    2-ethoxyethyl acetate 22.95
    2-ethylhexyl acetate 9.48
    1,2,4-trichlorobenzene 13.84
    4-methylpyridine 28.43
    dibutyl ether 4.26
    2,6-dimethyl-4-heptanol 4.22
    DEF 19.08
    dimethyl isosorbide 33.58
    tetrachloroethylene 13.35
    eugenol 21.94
    triacetin 14.63
    span 80 18.23
    1,4-butanediol 4.68
    1,1-dichloroethane 8.42
    2-methyl-1-pentanol 8.05
    methyl formate 8.36
    2-methyl-1-butanol 10.84
    n-decane 0.31
    butyronitrile 8.14
    3,7-dimethyl-1-octanol 5.67
    1-chlorooctane 2.05
    1-chlorotetradecane 0.49
    n-nonane 0.25
    undecane 0.17
    tert-butylcyclohexane 0.61
    cyclooctane 0.34
    cyclopentanol 11.21
    tetrahydropyran 32.5
    tert-amyl methyl ether 6.27
    2,5,8-trioxanonane 29.12
    1-hexene 2.51
    2-isopropoxyethanol 15.58
    2,2,2-trifluoroethanol 2.99
    methyl butyrate 8.72

    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