14-Methyl-5alpha,9beta-9,19-cycloergost-25-en-3-one

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  • Identifiers

    CAS number
    207850-21-3

    Molecular formula
    C29H46O

    SMILES
    C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 86.62%
    Sandalwood 48.12%
    Amber 47.86%
    Dry 43.71%
    Cedar 37.35%
    Vetiver 36.11%
    Waxy 35.08%
    Balsamic 33.64%
    Sweet 32.25%
    Fatty 31.98%

     

    Flavor
    Woody 54.03%
    Wood 36.94%
    Herb 28.71%
    Herbal 28.32%
    Spice 28.13%
    Fir needle 23.11%
    Sandalwood 21.26%
    Waxy 21.2%
    Low 20.67%
    Terpentine 20.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.2

    pKa est.
    8.39 (weak base)

    Molecular weight
    410.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    509°C

    Flash point

    • 157.85 ˚C est.

  • Synonyms

    • DTXSID301260131
    • (5I+/-)-14-Methyl-9,19-cycloergost-25-en-3-one
    • 14-Methyl-5alpha,9beta-9,19-cycloergost-25-en-3-one
    • 207850-21-3
    • 207850-21-3

  • Applications

    Chemical name: 14-Methyl-5alpha,9beta-9,19-cycloergost-25-en-3-one; CAS number: 207850-21-3; is primarily used as a steroid intermediate, providing a steroidal framework for pharmaceutical synthesis; in the pharmaceutical industry it serves as a precursor or building block for the synthesis of steroid APIs, including corticosteroids or sex hormone derivatives, and can be used as a starting material in asymmetric synthesis as a chiral scaffold; in specialty chemical manufacturing it supports custom production of steroidal compounds, and in academic settings it may be used as a reference material for steroid chemistry research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.44
    methanol 4.8
    isopropanol 18.73
    water 0.04
    ethyl acetate 25.35
    n-propanol 17.52
    acetone 21.44
    n-butanol 21.7
    acetonitrile 7.79
    DMF 19.05
    toluene 35.95
    isobutanol 14.48
    1,4-dioxane 44.08
    methyl acetate 13.31
    THF 62.26
    2-butanone 22.44
    n-pentanol 11.65
    sec-butanol 10.02
    n-hexane 0.85
    ethylene glycol 1.16
    NMP 20.98
    cyclohexane 1.98
    DMSO 7.97
    n-butyl acetate 21.67
    n-octanol 6.37
    chloroform 56.67
    n-propyl acetate 16.41
    acetic acid 10.16
    dichloromethane 30.06
    cyclohexanone 37.35
    propylene glycol 2.65
    isopropyl acetate 35.64
    DMAc 29.86
    2-ethoxyethanol 22.22
    isopentanol 22.64
    n-heptane 1.01
    ethyl formate 7.06
    1,2-dichloroethane 19.06
    n-hexanol 14.85
    2-methoxyethanol 28.01
    isobutyl acetate 19.84
    tetrachloromethane 9.86
    n-pentyl acetate 23.01
    transcutol 100.47
    n-heptanol 11.38
    ethylbenzene 12.37
    MIBK 32.51
    2-propoxyethanol 49.44
    tert-butanol 16.09
    MTBE 19.15
    2-butoxyethanol 36.09
    propionic acid 8.6
    o-xylene 17.02
    formic acid 2.29
    diethyl ether 22.11
    m-xylene 24.35
    p-xylene 14.79
    chlorobenzene 25.64
    dimethyl carbonate 12.05
    n-octane 0.36
    formamide 4.11
    cyclopentanone 36.17
    2-pentanone 28.45
    anisole 31.84
    cyclopentyl methyl ether 25.9
    gamma-butyrolactone 28.6
    1-methoxy-2-propanol 38.7
    pyridine 39.24
    3-pentanone 20.62
    furfural 30.11
    n-dodecane 0.24
    diethylene glycol 20.54
    diisopropyl ether 10.33
    tert-amyl alcohol 9.68
    acetylacetone 43.56
    n-hexadecane 0.3
    acetophenone 26.0
    methyl propionate 18.98
    isopentyl acetate 33.6
    trichloroethylene 45.36
    n-nonanol 7.91
    cyclohexanol 14.02
    benzyl alcohol 19.73
    2-ethylhexanol 9.94
    isooctanol 10.88
    dipropyl ether 15.24
    1,2-dichlorobenzene 25.19
    ethyl lactate 10.68
    propylene carbonate 19.52
    n-methylformamide 7.14
    2-pentanol 13.34
    n-pentane 1.37
    1-propoxy-2-propanol 37.13
    1-methoxy-2-propyl acetate 55.47
    2-(2-methoxypropoxy) propanol 30.66
    mesitylene 14.17
    ε-caprolactone 33.64
    p-cymene 9.2
    epichlorohydrin 39.59
    1,1,1-trichloroethane 27.25
    2-aminoethanol 4.82
    morpholine-4-carbaldehyde 41.85
    sulfolane 24.91
    2,2,4-trimethylpentane 0.97
    2-methyltetrahydrofuran 27.31
    n-hexyl acetate 23.37
    isooctane 1.19
    2-(2-butoxyethoxy)ethanol 39.84
    sec-butyl acetate 17.95
    tert-butyl acetate 43.24
    decalin 1.44
    glycerin 5.41
    diglyme 74.08
    acrylic acid 6.64
    isopropyl myristate 10.2
    n-butyric acid 23.27
    acetyl acetate 23.87
    di(2-ethylhexyl) phthalate 14.27
    ethyl propionate 17.94
    nitromethane 14.4
    1,2-diethoxyethane 31.12
    benzonitrile 18.7
    trioctyl phosphate 7.91
    1-bromopropane 13.57
    gamma-valerolactone 75.12
    n-decanol 5.03
    triethyl phosphate 13.54
    4-methyl-2-pentanol 13.9
    propionitrile 12.58
    vinylene carbonate 21.07
    1,1,2-trichlorotrifluoroethane 26.66
    DMS 22.08
    cumene 8.41
    2-octanol 5.87
    2-hexanone 17.01
    octyl acetate 10.52
    limonene 9.19
    1,2-dimethoxyethane 38.06
    ethyl orthosilicate 15.31
    tributyl phosphate 8.48
    diacetone alcohol 34.78
    N,N-dimethylaniline 20.57
    acrylonitrile 12.27
    aniline 27.46
    1,3-propanediol 15.95
    bromobenzene 29.33
    dibromomethane 21.18
    1,1,2,2-tetrachloroethane 35.32
    2-methyl-cyclohexyl acetate 23.88
    tetrabutyl urea 12.0
    diisobutyl methanol 9.89
    2-phenylethanol 28.4
    styrene 13.67
    dioctyl adipate 16.28
    dimethyl sulfate 14.75
    ethyl butyrate 21.09
    methyl lactate 11.69
    butyl lactate 20.8
    diethyl carbonate 14.23
    propanediol butyl ether 20.8
    triethyl orthoformate 22.6
    p-tert-butyltoluene 9.65
    methyl 4-tert-butylbenzoate 35.82
    morpholine 43.93
    tert-butylamine 10.1
    n-dodecanol 3.18
    dimethoxymethane 35.86
    ethylene carbonate 18.45
    cyrene 25.97
    2-ethoxyethyl acetate 42.48
    2-ethylhexyl acetate 24.49
    1,2,4-trichlorobenzene 31.62
    4-methylpyridine 39.99
    dibutyl ether 8.44
    2,6-dimethyl-4-heptanol 9.89
    DEF 21.24
    dimethyl isosorbide 55.49
    tetrachloroethylene 24.4
    eugenol 34.12
    triacetin 33.43
    span 80 23.43
    1,4-butanediol 4.77
    1,1-dichloroethane 21.87
    2-methyl-1-pentanol 11.63
    methyl formate 4.63
    2-methyl-1-butanol 14.68
    n-decane 0.58
    butyronitrile 15.24
    3,7-dimethyl-1-octanol 9.17
    1-chlorooctane 3.56
    1-chlorotetradecane 1.13
    n-nonane 0.44
    undecane 0.35
    tert-butylcyclohexane 1.37
    cyclooctane 0.83
    cyclopentanol 10.31
    tetrahydropyran 35.84
    tert-amyl methyl ether 12.54
    2,5,8-trioxanonane 43.99
    1-hexene 3.85
    2-isopropoxyethanol 20.79
    2,2,2-trifluoroethanol 5.83
    methyl butyrate 17.58

    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