Pregnadienol

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  • Identifiers

    CAS number
    21321-88-0

    Molecular formula
    C21H32O

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 68.62%
    Sweet 49.64%
    Sandalwood 38.27%
    Balsamic 36.91%
    Floral 35.29%
    Amber 34.1%
    Fruity 33.86%
    Dry 32.89%
    Spicy 32.49%
    Fresh 32.46%

     

    Flavor
    Woody 44.61%
    Wood 39.68%
    Herb 37.89%
    Sweet 35.49%
    Herbal 34.67%
    Spice 33.56%
    Fruity 28.82%
    Balsam 26.61%
    Fir needle 26.34%
    Balsamic 26.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    8.04 (weak base)

    Molecular weight
    300.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    433°C

    Flash point

    • 195.04 ˚C est.

  • Synonyms

    • Pregnadienol
    • Muricin aglycone
    • Pregna-5,20-dien-3beta-ol
    • 5Y7P8234P5
    • UNII-5Y7P8234P5
    • 21321-88-0
    • Pregna-5,20-dien-3-ol, (3beta)-
    • DTXSID70175597
    • PREGNA-5,20-DIEN-3.BETA.-OL
    • PREGNA-5,20-DIEN-3-OL, (3.BETA.)-
    • (3S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol
    • (3S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    • RefChem:175833
    • PREGNADIENOL [INCI]
    • DTXCID7098088
    • SCHEMBL3650247
    • Q27263041
    • 21321-88-0

  • Applications

    Pregnadienol (CAS 21321-88-0) is primarily used as a steroidal intermediate; it serves as a versatile building block in organic synthesis for the preparation of steroidal pharmaceuticals and related derivatives; in pharmaceutical development it is commonly evaluated for route development and analogue generation; in chemical research and academic labs it is used as a reagent and reference compound for studies on pregnane-derived structures; in industrial manufacturing it may act as a starting material in multi-step syntheses of complex steroid molecules, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 267.25
    methanol 116.73
    isopropanol 344.8
    water 0.3
    ethyl acetate 265.56
    n-propanol 324.39
    acetone 312.88
    n-butanol 389.58
    acetonitrile 82.84
    DMF 219.61
    toluene 534.45
    isobutanol 204.16
    1,4-dioxane 597.11
    methyl acetate 119.34
    THF 1128.09
    2-butanone 236.94
    n-pentanol 66.88
    sec-butanol 98.5
    n-hexane 6.83
    ethylene glycol 7.72
    NMP 50.66
    cyclohexane 47.31
    DMSO 69.74
    n-butyl acetate 159.82
    n-octanol 30.56
    chloroform 487.23
    n-propyl acetate 80.97
    acetic acid 40.02
    dichloromethane 302.9
    cyclohexanone 280.03
    propylene glycol 13.56
    isopropyl acetate 264.81
    DMAc 117.98
    2-ethoxyethanol 107.02
    isopentanol 271.62
    n-heptane 11.31
    ethyl formate 63.39
    1,2-dichloroethane 214.31
    n-hexanol 127.56
    2-methoxyethanol 317.28
    isobutyl acetate 79.62
    tetrachloromethane 69.77
    n-pentyl acetate 94.68
    transcutol 771.07
    n-heptanol 53.15
    ethylbenzene 81.5
    MIBK 233.0
    2-propoxyethanol 276.03
    tert-butanol 245.48
    MTBE 300.85
    2-butoxyethanol 136.19
    propionic acid 40.92
    o-xylene 149.92
    formic acid 11.85
    diethyl ether 570.23
    m-xylene 269.34
    p-xylene 80.42
    chlorobenzene 180.33
    dimethyl carbonate 69.75
    n-octane 3.29
    formamide 28.43
    cyclopentanone 286.02
    2-pentanone 341.54
    anisole 153.28
    cyclopentyl methyl ether 363.12
    gamma-butyrolactone 174.81
    1-methoxy-2-propanol 323.36
    pyridine 381.8
    3-pentanone 178.7
    furfural 142.59
    n-dodecane 2.26
    diethylene glycol 121.82
    diisopropyl ether 131.62
    tert-amyl alcohol 65.97
    acetylacetone 272.82
    n-hexadecane 2.85
    acetophenone 92.83
    methyl propionate 157.33
    isopentyl acetate 182.78
    trichloroethylene 320.5
    n-nonanol 34.86
    cyclohexanol 144.89
    benzyl alcohol 85.71
    2-ethylhexanol 62.8
    isooctanol 48.14
    dipropyl ether 148.47
    1,2-dichlorobenzene 124.29
    ethyl lactate 35.49
    propylene carbonate 89.82
    n-methylformamide 75.23
    2-pentanol 161.81
    n-pentane 26.56
    1-propoxy-2-propanol 210.26
    1-methoxy-2-propyl acetate 295.02
    2-(2-methoxypropoxy) propanol 113.54
    mesitylene 132.88
    ε-caprolactone 175.23
    p-cymene 50.69
    epichlorohydrin 306.75
    1,1,1-trichloroethane 188.41
    2-aminoethanol 33.61
    morpholine-4-carbaldehyde 171.75
    sulfolane 90.3
    2,2,4-trimethylpentane 7.02
    2-methyltetrahydrofuran 324.83
    n-hexyl acetate 94.64
    isooctane 12.6
    2-(2-butoxyethoxy)ethanol 199.91
    sec-butyl acetate 85.24
    tert-butyl acetate 248.81
    decalin 9.82
    glycerin 28.74
    diglyme 400.03
    acrylic acid 25.88
    isopropyl myristate 46.1
    n-butyric acid 168.71
    acetyl acetate 130.49
    di(2-ethylhexyl) phthalate 41.53
    ethyl propionate 92.52
    nitromethane 78.61
    1,2-diethoxyethane 284.92
    benzonitrile 108.75
    trioctyl phosphate 30.01
    1-bromopropane 198.14
    gamma-valerolactone 360.25
    n-decanol 24.82
    triethyl phosphate 47.32
    4-methyl-2-pentanol 118.63
    propionitrile 179.26
    vinylene carbonate 96.71
    1,1,2-trichlorotrifluoroethane 92.81
    DMS 81.99
    cumene 44.8
    2-octanol 27.84
    2-hexanone 71.82
    octyl acetate 45.2
    limonene 54.69
    1,2-dimethoxyethane 275.25
    ethyl orthosilicate 54.35
    tributyl phosphate 34.39
    diacetone alcohol 165.71
    N,N-dimethylaniline 80.13
    acrylonitrile 127.92
    aniline 276.37
    1,3-propanediol 156.31
    bromobenzene 206.98
    dibromomethane 227.87
    1,1,2,2-tetrachloroethane 239.31
    2-methyl-cyclohexyl acetate 79.11
    tetrabutyl urea 45.28
    diisobutyl methanol 59.62
    2-phenylethanol 125.75
    styrene 98.53
    dioctyl adipate 56.82
    dimethyl sulfate 56.17
    ethyl butyrate 114.99
    methyl lactate 52.12
    butyl lactate 70.97
    diethyl carbonate 66.37
    propanediol butyl ether 76.66
    triethyl orthoformate 103.03
    p-tert-butyltoluene 53.29
    methyl 4-tert-butylbenzoate 98.67
    morpholine 611.73
    tert-butylamine 173.51
    n-dodecanol 18.05
    dimethoxymethane 554.47
    ethylene carbonate 104.29
    cyrene 65.63
    2-ethoxyethyl acetate 175.06
    2-ethylhexyl acetate 125.15
    1,2,4-trichlorobenzene 126.25
    4-methylpyridine 360.72
    dibutyl ether 69.0
    2,6-dimethyl-4-heptanol 59.62
    DEF 150.75
    dimethyl isosorbide 179.2
    tetrachloroethylene 150.33
    eugenol 94.67
    triacetin 97.92
    span 80 79.87
    1,4-butanediol 19.41
    1,1-dichloroethane 245.11
    2-methyl-1-pentanol 56.88
    methyl formate 43.13
    2-methyl-1-butanol 151.32
    n-decane 4.75
    butyronitrile 230.51
    3,7-dimethyl-1-octanol 50.95
    1-chlorooctane 21.85
    1-chlorotetradecane 8.24
    n-nonane 3.89
    undecane 3.13
    tert-butylcyclohexane 8.59
    cyclooctane 15.71
    cyclopentanol 101.55
    tetrahydropyran 760.53
    tert-amyl methyl ether 98.63
    2,5,8-trioxanonane 217.64
    1-hexene 28.76
    2-isopropoxyethanol 85.15
    2,2,2-trifluoroethanol 17.61
    methyl butyrate 91.09

    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