(5alpha,22E)-Stigmast-22-ene-3,6-dione

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  • Identifiers

    CAS number
    88661-99-8

    Molecular formula
    C29H46O2

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 85.57%
    Amber 44.24%
    Sandalwood 42.45%
    Cedar 41.54%
    Dry 39.49%
    Vetiver 37.7%
    Balsamic 34.61%
    Spicy 34.39%
    Herbal 31.45%
    Oily 30.78%

     

    Flavor
    Herbal 44.74%
    Woody 43.22%
    Herb 33.91%
    Spice 33.4%
    Wood 31.32%
    Waxy 22.11%
    Cedarleaf 21.52%
    Terpentine 21.22%
    Fruity 21.16%
    Fresh 20.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    6.67 (neutral)

    Molecular weight
    426.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    361°C

    Flash point

    • 229.17 ˚C est.

  • Synonyms

    • 88661-99-8
    • (5S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-3,6-dione
    • (5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
    • RefChem:69607
    • (5alpha,22E)-Stigmast-22-ene-3,6-dione
    • DTXSID201297220
    • (22E)-5alpha-Stigmast-22-ene-3,6-dione
    • (5I+/-,22E)-Stigmast-22-ene-3,6-dione
    • 88661-99-8

  • Applications

    (5alpha,22E)-Stigmast-22-ene-3,6-dione, CAS 88661-99-8, is primarily used as a steroid building block in pharmaceutical and agrochemical synthesis; in cosmetics and personal care it can serve as a structural scaffold or precursor for steroid-derived ingredients; in industrial manufacturing and polymer science it is evaluated as a specialized intermediate for steroid-containing polymers and materials; and in research settings it is used to synthesize complex steroid derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.96
    methanol 4.55
    isopropanol 14.23
    water 0.04
    ethyl acetate 35.44
    n-propanol 23.74
    acetone 24.69
    n-butanol 29.59
    acetonitrile 6.66
    DMF 25.89
    toluene 85.87
    isobutanol 18.5
    1,4-dioxane 66.59
    methyl acetate 19.08
    THF 107.95
    2-butanone 35.41
    n-pentanol 21.62
    sec-butanol 10.79
    n-hexane 2.17
    ethylene glycol 0.66
    NMP 53.27
    cyclohexane 5.69
    DMSO 9.79
    n-butyl acetate 36.61
    n-octanol 10.34
    chloroform 110.83
    n-propyl acetate 25.82
    acetic acid 12.53
    dichloromethane 65.01
    cyclohexanone 72.77
    propylene glycol 1.84
    isopropyl acetate 38.63
    DMAc 59.92
    2-ethoxyethanol 26.99
    isopentanol 26.93
    n-heptane 1.96
    ethyl formate 9.54
    1,2-dichloroethane 38.99
    n-hexanol 29.16
    2-methoxyethanol 25.57
    isobutyl acetate 28.1
    tetrachloromethane 15.46
    n-pentyl acetate 34.82
    transcutol 133.21
    n-heptanol 18.23
    ethylbenzene 28.53
    MIBK 35.51
    2-propoxyethanol 74.5
    tert-butanol 11.23
    MTBE 18.0
    2-butoxyethanol 47.0
    propionic acid 11.16
    o-xylene 35.42
    formic acid 2.55
    diethyl ether 34.55
    m-xylene 48.55
    p-xylene 30.46
    chlorobenzene 56.67
    dimethyl carbonate 13.63
    n-octane 0.64
    formamide 4.1
    cyclopentanone 67.33
    2-pentanone 40.6
    anisole 49.56
    cyclopentyl methyl ether 57.61
    gamma-butyrolactone 54.44
    1-methoxy-2-propanol 34.14
    pyridine 75.22
    3-pentanone 35.58
    furfural 45.24
    n-dodecane 0.48
    diethylene glycol 20.97
    diisopropyl ether 12.52
    tert-amyl alcohol 8.22
    acetylacetone 47.22
    n-hexadecane 0.6
    acetophenone 43.92
    methyl propionate 28.76
    isopentyl acetate 44.32
    trichloroethylene 88.79
    n-nonanol 13.22
    cyclohexanol 24.21
    benzyl alcohol 33.13
    2-ethylhexanol 18.63
    isooctanol 16.17
    dipropyl ether 25.35
    1,2-dichlorobenzene 49.96
    ethyl lactate 14.04
    propylene carbonate 31.07
    n-methylformamide 8.16
    2-pentanol 15.62
    n-pentane 2.49
    1-propoxy-2-propanol 52.3
    1-methoxy-2-propyl acetate 67.94
    2-(2-methoxypropoxy) propanol 40.3
    mesitylene 23.31
    ε-caprolactone 66.83
    p-cymene 16.59
    epichlorohydrin 68.57
    1,1,1-trichloroethane 40.59
    2-aminoethanol 3.88
    morpholine-4-carbaldehyde 67.36
    sulfolane 47.51
    2,2,4-trimethylpentane 1.62
    2-methyltetrahydrofuran 56.73
    n-hexyl acetate 34.74
    isooctane 1.6
    2-(2-butoxyethoxy)ethanol 55.26
    sec-butyl acetate 26.27
    tert-butyl acetate 39.26
    decalin 3.63
    glycerin 3.79
    diglyme 92.83
    acrylic acid 8.12
    isopropyl myristate 15.16
    n-butyric acid 31.13
    acetyl acetate 29.51
    di(2-ethylhexyl) phthalate 21.43
    ethyl propionate 26.02
    nitromethane 16.54
    1,2-diethoxyethane 44.6
    benzonitrile 30.28
    trioctyl phosphate 12.59
    1-bromopropane 31.23
    gamma-valerolactone 106.79
    n-decanol 8.37
    triethyl phosphate 19.31
    4-methyl-2-pentanol 14.88
    propionitrile 14.92
    vinylene carbonate 32.1
    1,1,2-trichlorotrifluoroethane 34.08
    DMS 28.22
    cumene 17.6
    2-octanol 8.72
    2-hexanone 30.69
    octyl acetate 18.09
    limonene 17.64
    1,2-dimethoxyethane 46.55
    ethyl orthosilicate 21.82
    tributyl phosphate 13.18
    diacetone alcohol 33.17
    N,N-dimethylaniline 34.34
    acrylonitrile 13.21
    aniline 50.17
    1,3-propanediol 12.57
    bromobenzene 66.02
    dibromomethane 47.64
    1,1,2,2-tetrachloroethane 69.34
    2-methyl-cyclohexyl acetate 36.27
    tetrabutyl urea 19.07
    diisobutyl methanol 11.67
    2-phenylethanol 47.05
    styrene 31.67
    dioctyl adipate 25.23
    dimethyl sulfate 17.89
    ethyl butyrate 31.95
    methyl lactate 12.78
    butyl lactate 27.9
    diethyl carbonate 20.35
    propanediol butyl ether 22.85
    triethyl orthoformate 32.04
    p-tert-butyltoluene 15.21
    methyl 4-tert-butylbenzoate 46.35
    morpholine 74.85
    tert-butylamine 8.23
    n-dodecanol 5.44
    dimethoxymethane 42.14
    ethylene carbonate 29.64
    cyrene 41.62
    2-ethoxyethyl acetate 56.32
    2-ethylhexyl acetate 37.34
    1,2,4-trichlorobenzene 61.75
    4-methylpyridine 78.54
    dibutyl ether 12.87
    2,6-dimethyl-4-heptanol 11.67
    DEF 36.75
    dimethyl isosorbide 79.67
    tetrachloroethylene 46.16
    eugenol 45.08
    triacetin 42.66
    span 80 32.73
    1,4-butanediol 4.95
    1,1-dichloroethane 37.16
    2-methyl-1-pentanol 20.6
    methyl formate 5.48
    2-methyl-1-butanol 21.6
    n-decane 1.14
    butyronitrile 20.11
    3,7-dimethyl-1-octanol 13.1
    1-chlorooctane 6.53
    1-chlorotetradecane 2.15
    n-nonane 0.87
    undecane 0.7
    tert-butylcyclohexane 2.7
    cyclooctane 2.15
    cyclopentanol 17.96
    tetrahydropyran 75.26
    tert-amyl methyl ether 15.8
    2,5,8-trioxanonane 60.94
    1-hexene 9.84
    2-isopropoxyethanol 26.94
    2,2,2-trifluoroethanol 5.95
    methyl butyrate 27.39

    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