(13alpha)-28-Hydroxy-13-methyl-27-norolean-14-en-3-one

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  • Identifiers

    CAS number
    88717-97-9

    Molecular formula
    C30H48O2

    SMILES
    C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 89.83%
    Amber 65.73%
    Dry 56.43%
    Cedar 55.04%
    Musk 52.94%
    Sandalwood 45.88%
    Vetiver 41.96%
    Animal 36.4%
    Powdery 34.81%
    Balsamic 34.51%

     

    Flavor
    Woody 65.97%
    Sweet 52.79%
    Camphor 49.02%
    Pine 44.44%
    Dry 42.78%
    Earthy 42.06%
    Balsam 37.45%
    Spicy 37.31%
    Fresh 35.55%
    Earth 30.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.6

    pKa est.
    7.58 (neutral)

    Molecular weight
    440.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    385°C

    Flash point

    • 249.17 ˚C est.

  • Synonyms

    • 88717-97-9
    • RefChem:68239
    • (13alpha)-28-Hydroxy-13-methyl-27-norolean-14-en-3-one
    • (4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
    • DTXSID401227829
    • (13I+/-)-28-Hydroxy-13-methyl-27-norolean-14-en-3-one
    • (4aR,6aR,8aS,12aS,12bS,14aR,14bR)-8a-(Hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicen-3(2H)-one
    • 88717-97-9

  • Applications

    Chemical name: (13alpha)-28-Hydroxy-13-methyl-27-norolean-14-en-3-one; CAS number: 88717-97-9 is a noroleanane-type triterpene ketone commonly used as an intermediate in the synthesis of steroidal compounds, serving as a chiral building block for semisynthetic steroids and related pharmaceutical scaffolds; it is often evaluated as a starting material for derivative development and SAR exploration, and in industrial manufacturing as a versatile platform for preparing functionalized steroids and their analogs; in research settings it is used as a reference compound and analytical standard to support structure-activity studies; overall, the compound is typically handled as a pharmaceutical intermediate with formulation- and regulatory considerations depending on local requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.7
    methanol 3.24
    isopropanol 5.75
    water 0.01
    ethyl acetate 7.13
    n-propanol 10.18
    acetone 7.51
    n-butanol 10.88
    acetonitrile 2.68
    DMF 28.74
    toluene 15.33
    isobutanol 7.53
    1,4-dioxane 20.37
    methyl acetate 5.38
    THF 36.57
    2-butanone 10.59
    n-pentanol 7.6
    sec-butanol 4.14
    n-hexane 0.43
    ethylene glycol 0.57
    NMP 28.18
    cyclohexane 0.46
    DMSO 5.94
    n-butyl acetate 8.19
    n-octanol 4.51
    chloroform 23.61
    n-propyl acetate 6.09
    acetic acid 4.2
    dichloromethane 11.92
    cyclohexanone 17.31
    propylene glycol 1.53
    isopropyl acetate 8.43
    DMAc 26.17
    2-ethoxyethanol 11.28
    isopentanol 8.34
    n-heptane 0.48
    ethyl formate 2.99
    1,2-dichloroethane 7.43
    n-hexanol 8.84
    2-methoxyethanol 13.66
    isobutyl acetate 7.08
    tetrachloromethane 3.66
    n-pentyl acetate 12.31
    transcutol 31.1
    n-heptanol 8.2
    ethylbenzene 5.8
    MIBK 9.58
    2-propoxyethanol 31.0
    tert-butanol 4.94
    MTBE 5.65
    2-butoxyethanol 22.82
    propionic acid 4.37
    o-xylene 6.95
    formic acid 1.28
    diethyl ether 8.0
    m-xylene 9.9
    p-xylene 5.92
    chlorobenzene 11.64
    dimethyl carbonate 6.17
    n-octane 0.17
    formamide 2.08
    cyclopentanone 21.97
    2-pentanone 10.86
    anisole 14.66
    cyclopentyl methyl ether 14.79
    gamma-butyrolactone 16.9
    1-methoxy-2-propanol 19.74
    pyridine 23.41
    3-pentanone 9.28
    furfural 17.02
    n-dodecane 0.08
    diethylene glycol 10.24
    diisopropyl ether 2.84
    tert-amyl alcohol 3.53
    acetylacetone 12.24
    n-hexadecane 0.1
    acetophenone 12.31
    methyl propionate 9.13
    isopentyl acetate 10.69
    trichloroethylene 20.61
    n-nonanol 5.63
    cyclohexanol 5.63
    benzyl alcohol 11.42
    2-ethylhexanol 5.34
    isooctanol 6.95
    dipropyl ether 7.52
    1,2-dichlorobenzene 10.44
    ethyl lactate 5.14
    propylene carbonate 8.61
    n-methylformamide 6.34
    2-pentanol 5.23
    n-pentane 0.49
    1-propoxy-2-propanol 22.65
    1-methoxy-2-propyl acetate 18.83
    2-(2-methoxypropoxy) propanol 14.83
    mesitylene 4.64
    ε-caprolactone 15.17
    p-cymene 4.21
    epichlorohydrin 20.5
    1,1,1-trichloroethane 8.74
    2-aminoethanol 2.79
    morpholine-4-carbaldehyde 35.56
    sulfolane 18.41
    2,2,4-trimethylpentane 0.38
    2-methyltetrahydrofuran 12.32
    n-hexyl acetate 12.11
    isooctane 0.38
    2-(2-butoxyethoxy)ethanol 20.32
    sec-butyl acetate 5.69
    tert-butyl acetate 10.31
    decalin 0.53
    glycerin 2.93
    diglyme 36.31
    acrylic acid 3.92
    isopropyl myristate 3.91
    n-butyric acid 8.81
    acetyl acetate 6.06
    di(2-ethylhexyl) phthalate 7.28
    ethyl propionate 6.6
    nitromethane 7.28
    1,2-diethoxyethane 10.11
    benzonitrile 8.93
    trioctyl phosphate 4.51
    1-bromopropane 5.17
    gamma-valerolactone 36.12
    n-decanol 3.06
    triethyl phosphate 5.21
    4-methyl-2-pentanol 4.6
    propionitrile 5.56
    vinylene carbonate 10.03
    1,1,2-trichlorotrifluoroethane 14.81
    DMS 9.23
    cumene 3.82
    2-octanol 3.87
    2-hexanone 8.15
    octyl acetate 5.33
    limonene 4.17
    1,2-dimethoxyethane 18.47
    ethyl orthosilicate 6.18
    tributyl phosphate 3.89
    diacetone alcohol 12.35
    N,N-dimethylaniline 11.31
    acrylonitrile 5.82
    aniline 13.19
    1,3-propanediol 6.24
    bromobenzene 12.72
    dibromomethane 8.39
    1,1,2,2-tetrachloroethane 15.98
    2-methyl-cyclohexyl acetate 9.28
    tetrabutyl urea 6.08
    diisobutyl methanol 3.53
    2-phenylethanol 15.26
    styrene 6.32
    dioctyl adipate 7.31
    dimethyl sulfate 9.11
    ethyl butyrate 7.22
    methyl lactate 6.59
    butyl lactate 12.08
    diethyl carbonate 4.57
    propanediol butyl ether 13.67
    triethyl orthoformate 8.5
    p-tert-butyltoluene 4.34
    methyl 4-tert-butylbenzoate 19.23
    morpholine 26.63
    tert-butylamine 3.16
    n-dodecanol 1.58
    dimethoxymethane 24.33
    ethylene carbonate 7.69
    cyrene 16.74
    2-ethoxyethyl acetate 17.73
    2-ethylhexyl acetate 8.63
    1,2,4-trichlorobenzene 15.41
    4-methylpyridine 20.83
    dibutyl ether 3.26
    2,6-dimethyl-4-heptanol 3.53
    DEF 12.5
    dimethyl isosorbide 26.86
    tetrachloroethylene 10.73
    eugenol 19.84
    triacetin 13.5
    span 80 12.97
    1,4-butanediol 2.53
    1,1-dichloroethane 7.23
    2-methyl-1-pentanol 5.84
    methyl formate 3.77
    2-methyl-1-butanol 6.92
    n-decane 0.25
    butyronitrile 6.08
    3,7-dimethyl-1-octanol 4.31
    1-chlorooctane 1.79
    1-chlorotetradecane 0.39
    n-nonane 0.21
    undecane 0.13
    tert-butylcyclohexane 0.56
    cyclooctane 0.28
    cyclopentanol 6.05
    tetrahydropyran 15.45
    tert-amyl methyl ether 4.62
    2,5,8-trioxanonane 20.52
    1-hexene 2.0
    2-isopropoxyethanol 9.72
    2,2,2-trifluoroethanol 2.18
    methyl butyrate 7.39

    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