3beta-Hydroxystigmasta-5,14-dien-16-one

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  • Identifiers

    CAS number
    189156-41-0

    Molecular formula
    C29H46O2

    SMILES
    CC[C@H](CC[C@@H](C)[C@H]1C(=O)C=C2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 81.11%
    Sandalwood 45.71%
    Amber 45.57%
    Cedar 39.06%
    Dry 38.27%
    Spicy 35.96%
    Balsamic 35.78%
    Vetiver 34.66%
    Animal 29.75%
    Musk 29.17%

     

    Flavor
    Herbal 42.12%
    Woody 36.86%
    Bitter 32.37%
    Herb 31.3%
    Wood 29.01%
    Spice 28.66%
    Cedarleaf 22.95%
    Terpentine 20.57%
    Green tea 20.31%
    Sandalwood 20.3%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    7.27 (neutral)

    Molecular weight
    426.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    389°C

    Flash point

    • 226.45 ˚C est.

  • Synonyms

    • (-)-Momordenol
    • 3beta-Hydroxystigmasta-5,14-dien-16-one
    • DTXSID701274786
    • 189156-41-0
    • 189156-41-0

  • Applications

    3beta-Hydroxystigmasta-5,14-dien-16-one (CAS 189156-41-0) is primarily used as a steroidal building block and intermediate in pharmaceutical research, where it supports the semisynthesis of steroidal hormones and related drugs. It is also evaluated as a scaffold for medicinal chemistry, enabling exploration of structure-activity relationships (SAR) of sterol-based analogs. In cosmetics and personal care, it may serve as a sterol-derived precursor for actives or formulation studies, leveraging its rigid, hydrophobic steroid framework. In chemical and agrochemical research, it is used as a reference steroid skeleton and starting material for preparing candidate compounds in early discovery. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.75
    methanol 5.16
    isopropanol 15.42
    water 0.02
    ethyl acetate 25.83
    n-propanol 27.65
    acetone 23.17
    n-butanol 31.29
    acetonitrile 4.13
    DMF 29.67
    toluene 60.89
    isobutanol 21.69
    1,4-dioxane 58.81
    methyl acetate 15.47
    THF 101.37
    2-butanone 31.59
    n-pentanol 21.76
    sec-butanol 12.58
    n-hexane 2.31
    ethylene glycol 0.72
    NMP 49.32
    cyclohexane 5.02
    DMSO 11.26
    n-butyl acetate 32.32
    n-octanol 11.16
    chloroform 74.4
    n-propyl acetate 20.22
    acetic acid 10.35
    dichloromethane 43.58
    cyclohexanone 64.2
    propylene glycol 2.05
    isopropyl acetate 29.9
    DMAc 55.72
    2-ethoxyethanol 25.57
    isopentanol 27.56
    n-heptane 2.29
    ethyl formate 8.11
    1,2-dichloroethane 30.37
    n-hexanol 30.02
    2-methoxyethanol 27.73
    isobutyl acetate 23.08
    tetrachloromethane 12.68
    n-pentyl acetate 35.77
    transcutol 110.34
    n-heptanol 19.34
    ethylbenzene 20.43
    MIBK 32.61
    2-propoxyethanol 72.28
    tert-butanol 12.96
    MTBE 19.68
    2-butoxyethanol 46.39
    propionic acid 10.44
    o-xylene 26.58
    formic acid 2.48
    diethyl ether 34.95
    m-xylene 36.03
    p-xylene 21.77
    chlorobenzene 39.2
    dimethyl carbonate 12.64
    n-octane 0.72
    formamide 3.56
    cyclopentanone 60.87
    2-pentanone 36.8
    anisole 35.88
    cyclopentyl methyl ether 50.83
    gamma-butyrolactone 44.68
    1-methoxy-2-propanol 36.94
    pyridine 57.13
    3-pentanone 31.36
    furfural 35.2
    n-dodecane 0.45
    diethylene glycol 20.92
    diisopropyl ether 12.26
    tert-amyl alcohol 10.17
    acetylacetone 38.63
    n-hexadecane 0.57
    acetophenone 32.46
    methyl propionate 24.58
    isopentyl acetate 40.58
    trichloroethylene 66.0
    n-nonanol 13.97
    cyclohexanol 24.35
    benzyl alcohol 26.77
    2-ethylhexanol 19.22
    isooctanol 17.0
    dipropyl ether 24.85
    1,2-dichlorobenzene 34.23
    ethyl lactate 12.55
    propylene carbonate 23.61
    n-methylformamide 8.73
    2-pentanol 17.47
    n-pentane 2.97
    1-propoxy-2-propanol 53.65
    1-methoxy-2-propyl acetate 59.36
    2-(2-methoxypropoxy) propanol 38.08
    mesitylene 18.03
    ε-caprolactone 55.06
    p-cymene 14.45
    epichlorohydrin 56.11
    1,1,1-trichloroethane 31.57
    2-aminoethanol 4.16
    morpholine-4-carbaldehyde 59.74
    sulfolane 45.25
    2,2,4-trimethylpentane 1.64
    2-methyltetrahydrofuran 47.79
    n-hexyl acetate 35.19
    isooctane 1.58
    2-(2-butoxyethoxy)ethanol 52.06
    sec-butyl acetate 20.76
    tert-butyl acetate 34.06
    decalin 2.96
    glycerin 4.26
    diglyme 85.48
    acrylic acid 7.46
    isopropyl myristate 14.32
    n-butyric acid 27.0
    acetyl acetate 20.05
    di(2-ethylhexyl) phthalate 19.58
    ethyl propionate 20.79
    nitromethane 13.41
    1,2-diethoxyethane 39.32
    benzonitrile 21.63
    trioctyl phosphate 13.06
    1-bromopropane 26.19
    gamma-valerolactone 90.99
    n-decanol 8.78
    triethyl phosphate 16.66
    4-methyl-2-pentanol 15.07
    propionitrile 12.16
    vinylene carbonate 24.21
    1,1,2-trichlorotrifluoroethane 33.05
    DMS 26.06
    cumene 13.23
    2-octanol 9.99
    2-hexanone 27.17
    octyl acetate 17.64
    limonene 16.37
    1,2-dimethoxyethane 43.08
    ethyl orthosilicate 19.06
    tributyl phosphate 12.9
    diacetone alcohol 30.82
    N,N-dimethylaniline 25.84
    acrylonitrile 10.36
    aniline 39.83
    1,3-propanediol 13.61
    bromobenzene 44.11
    dibromomethane 35.12
    1,1,2,2-tetrachloroethane 53.99
    2-methyl-cyclohexyl acetate 31.29
    tetrabutyl urea 19.86
    diisobutyl methanol 11.94
    2-phenylethanol 40.07
    styrene 22.11
    dioctyl adipate 23.14
    dimethyl sulfate 18.12
    ethyl butyrate 26.2
    methyl lactate 12.78
    butyl lactate 28.98
    diethyl carbonate 16.12
    propanediol butyl ether 25.6
    triethyl orthoformate 28.3
    p-tert-butyltoluene 13.46
    methyl 4-tert-butylbenzoate 42.36
    morpholine 69.0
    tert-butylamine 9.35
    n-dodecanol 5.59
    dimethoxymethane 45.52
    ethylene carbonate 22.44
    cyrene 37.1
    2-ethoxyethyl acetate 53.45
    2-ethylhexyl acetate 33.84
    1,2,4-trichlorobenzene 44.65
    4-methylpyridine 56.12
    dibutyl ether 12.98
    2,6-dimethyl-4-heptanol 11.94
    DEF 33.99
    dimethyl isosorbide 66.85
    tetrachloroethylene 35.67
    eugenol 42.52
    triacetin 38.55
    span 80 32.64
    1,4-butanediol 5.06
    1,1-dichloroethane 28.7
    2-methyl-1-pentanol 20.34
    methyl formate 5.62
    2-methyl-1-butanol 23.93
    n-decane 1.14
    butyronitrile 16.09
    3,7-dimethyl-1-octanol 13.15
    1-chlorooctane 6.88
    1-chlorotetradecane 2.06
    n-nonane 0.91
    undecane 0.68
    tert-butylcyclohexane 2.35
    cyclooctane 1.97
    cyclopentanol 19.07
    tetrahydropyran 67.65
    tert-amyl methyl ether 16.2
    2,5,8-trioxanonane 53.91
    1-hexene 9.02
    2-isopropoxyethanol 25.43
    2,2,2-trifluoroethanol 5.0
    methyl butyrate 22.88

    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