18-Norpregn-20-ene-4-propanoic acid, 4,9,14,20-tetramethyl-3-(1-methylethenyl)-, (3I+/-,4I(2),5I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2))-

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  • Identifiers

    CAS number
    52809-09-3

    Molecular formula
    C30H48O2

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 84.5%
    Amber 48.55%
    Dry 46.24%
    Sweet 42.6%
    Sandalwood 40.36%
    Cedar 36.82%
    Fatty 35.27%
    Balsamic 34.05%
    Musk 33.55%
    Vetiver 31.33%

     

    Flavor
    Woody 70.4%
    Wood 37.21%
    Sweet 33.89%
    Balsam 27.68%
    Herbal 27.07%
    Dry 26.31%
    Camphor 25.58%
    Green 25.08%
    Pine 24.46%
    Amber 24.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.9

    pKa est.
    7.57 (neutral)

    Molecular weight
    440.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    521°C

    Flash point

    • 241.09 ˚C est.

  • Synonyms

    • DTXSID701108444
    • 18-Norpregn-20-ene-4-propanoic acid, 4,9,14,20-tetramethyl-3-(1-methylethenyl)-, (3I+/-,4I(2),5I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2))-
    • 52809-09-3
    • 52809-09-3

  • Applications

    The chemical 18-Norpregn-20-ene-4-propanoic acid, 4,9,14,20-tetramethyl-3-(1-methylethenyl)-, (3I+/-,4I(2),5I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2))- (CAS 52809-09-3) is typically used as an intermediate in pharmaceutical manufacturing for the synthesis of progestin-type hormones; as a chiral building block enabling diversification of steroid APIs; in research and development as a starting material for SAR studies of 19-nor steroid derivatives; and as an analytical reference standard supporting quality control in pharmaceutical laboratories. It may also be evaluated for veterinary progestin synthesis and related specialty derivatives in cosmetics or agriculture, in compliance with local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 32.21
    methanol 16.24
    isopropanol 36.39
    water 0.07
    ethyl acetate 37.15
    n-propanol 48.95
    acetone 35.62
    n-butanol 42.96
    acetonitrile 12.45
    DMF 121.72
    toluene 42.96
    isobutanol 34.76
    1,4-dioxane 71.59
    methyl acetate 24.75
    THF 195.98
    2-butanone 41.61
    n-pentanol 20.81
    sec-butanol 24.72
    n-hexane 1.28
    ethylene glycol 4.38
    NMP 88.95
    cyclohexane 1.9
    DMSO 36.28
    n-butyl acetate 29.27
    n-octanol 9.98
    chloroform 111.75
    n-propyl acetate 19.28
    acetic acid 22.42
    dichloromethane 54.95
    cyclohexanone 65.62
    propylene glycol 11.44
    isopropyl acetate 39.61
    DMAc 102.4
    2-ethoxyethanol 39.21
    isopentanol 33.23
    n-heptane 1.0
    ethyl formate 14.73
    1,2-dichloroethane 37.12
    n-hexanol 27.79
    2-methoxyethanol 69.14
    isobutyl acetate 19.49
    tetrachloromethane 15.43
    n-pentyl acetate 34.44
    transcutol 100.93
    n-heptanol 18.97
    ethylbenzene 12.79
    MIBK 36.12
    2-propoxyethanol 100.05
    tert-butanol 29.33
    MTBE 28.55
    2-butoxyethanol 60.43
    propionic acid 22.86
    o-xylene 17.78
    formic acid 7.64
    diethyl ether 37.59
    m-xylene 27.31
    p-xylene 12.65
    chlorobenzene 36.65
    dimethyl carbonate 33.41
    n-octane 0.35
    formamide 12.53
    cyclopentanone 95.46
    2-pentanone 45.62
    anisole 33.57
    cyclopentyl methyl ether 61.04
    gamma-butyrolactone 85.37
    1-methoxy-2-propanol 96.0
    pyridine 69.22
    3-pentanone 34.26
    furfural 66.16
    n-dodecane 0.16
    diethylene glycol 44.21
    diisopropyl ether 11.07
    tert-amyl alcohol 20.61
    acetylacetone 55.84
    n-hexadecane 0.2
    acetophenone 30.56
    methyl propionate 43.01
    isopentyl acetate 37.29
    trichloroethylene 98.23
    n-nonanol 11.23
    cyclohexanol 26.02
    benzyl alcohol 28.93
    2-ethylhexanol 12.96
    isooctanol 15.43
    dipropyl ether 20.65
    1,2-dichlorobenzene 35.95
    ethyl lactate 18.0
    propylene carbonate 42.21
    n-methylformamide 35.66
    2-pentanol 23.34
    n-pentane 1.99
    1-propoxy-2-propanol 67.37
    1-methoxy-2-propyl acetate 74.12
    2-(2-methoxypropoxy) propanol 40.69
    mesitylene 12.72
    ε-caprolactone 60.31
    p-cymene 8.22
    epichlorohydrin 101.08
    1,1,1-trichloroethane 42.22
    2-aminoethanol 18.31
    morpholine-4-carbaldehyde 107.44
    sulfolane 88.28
    2,2,4-trimethylpentane 1.11
    2-methyltetrahydrofuran 63.97
    n-hexyl acetate 31.57
    isooctane 0.99
    2-(2-butoxyethoxy)ethanol 53.55
    sec-butyl acetate 18.18
    tert-butyl acetate 47.49
    decalin 1.17
    glycerin 20.11
    diglyme 103.8
    acrylic acid 20.31
    isopropyl myristate 9.78
    n-butyric acid 44.26
    acetyl acetate 28.03
    di(2-ethylhexyl) phthalate 17.41
    ethyl propionate 24.12
    nitromethane 37.67
    1,2-diethoxyethane 30.37
    benzonitrile 24.12
    trioctyl phosphate 11.72
    1-bromopropane 23.56
    gamma-valerolactone 148.93
    n-decanol 6.1
    triethyl phosphate 14.93
    4-methyl-2-pentanol 16.6
    propionitrile 23.23
    vinylene carbonate 42.74
    1,1,2-trichlorotrifluoroethane 72.86
    DMS 32.62
    cumene 7.91
    2-octanol 9.2
    2-hexanone 21.16
    octyl acetate 12.97
    limonene 9.37
    1,2-dimethoxyethane 60.72
    ethyl orthosilicate 16.09
    tributyl phosphate 10.54
    diacetone alcohol 50.75
    N,N-dimethylaniline 22.78
    acrylonitrile 26.21
    aniline 44.47
    1,3-propanediol 34.68
    bromobenzene 36.67
    dibromomethane 36.1
    1,1,2,2-tetrachloroethane 78.22
    2-methyl-cyclohexyl acetate 25.42
    tetrabutyl urea 15.46
    diisobutyl methanol 9.1
    2-phenylethanol 39.79
    styrene 14.06
    dioctyl adipate 17.79
    dimethyl sulfate 49.16
    ethyl butyrate 22.92
    methyl lactate 34.55
    butyl lactate 36.73
    diethyl carbonate 15.26
    propanediol butyl ether 38.33
    triethyl orthoformate 24.31
    p-tert-butyltoluene 8.81
    methyl 4-tert-butylbenzoate 49.48
    morpholine 101.13
    tert-butylamine 15.54
    n-dodecanol 3.3
    dimethoxymethane 113.32
    ethylene carbonate 35.92
    cyrene 43.14
    2-ethoxyethyl acetate 55.84
    2-ethylhexyl acetate 26.73
    1,2,4-trichlorobenzene 47.6
    4-methylpyridine 65.84
    dibutyl ether 8.26
    2,6-dimethyl-4-heptanol 9.1
    DEF 47.87
    dimethyl isosorbide 74.25
    tetrachloroethylene 50.55
    eugenol 49.75
    triacetin 39.8
    span 80 35.68
    1,4-butanediol 10.77
    1,1-dichloroethane 37.85
    2-methyl-1-pentanol 16.95
    methyl formate 20.26
    2-methyl-1-butanol 29.07
    n-decane 0.47
    butyronitrile 24.22
    3,7-dimethyl-1-octanol 10.34
    1-chlorooctane 3.93
    1-chlorotetradecane 0.85
    n-nonane 0.4
    undecane 0.25
    tert-butylcyclohexane 1.11
    cyclooctane 0.8
    cyclopentanol 31.32
    tetrahydropyran 65.1
    tert-amyl methyl ether 21.94
    2,5,8-trioxanonane 54.52
    1-hexene 5.88
    2-isopropoxyethanol 30.74
    2,2,2-trifluoroethanol 14.69
    methyl butyrate 25.67

    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