Secasterone

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  • Identifiers

    CAS number
    164321-81-7

    Molecular formula
    C28H46O4

    SMILES
    C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]5[C@@H](C4)O5)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 71.72%
    Amber 39.99%
    Sandalwood 36.61%
    Mint 36.37%
    Cooling 33.38%
    Cedar 33.04%
    Balsamic 32.58%
    Odorless 31.55%
    Dry 30.65%
    Vetiver 28.92%

     

    Flavor
    Bitter 41.72%
    Cedarleaf 23.26%
    Herbal 23.2%
    Odorless 22.38%
    Sweet-like 21.19%
    Green tea 20.69%
    Mentholic 20.24%
    Sandalwood 20.0%
    Bland 19.88%
    Herb 19.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    6.04 (neutral)

    Molecular weight
    446.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    88°C

    Flash point

    • 209.35 ˚C est.

  • Synonyms

    • Secasterone
    • (1S,2R,4S,6R,8S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-Dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
    • (1S,2R,4S,6R,8S,11S,12S,15R,16S)-15-((2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo(9.7.0.02,8.04,6.012,16)octadecan-9-one
    • RefChem:931547
    • SCHEMBL29647940
    • CHEBI:178534
    • DTXSID701177798
    • 164321-81-7
    • (22R,23R,24S)-22,23-Dihydroxy-2beta,3beta,5alpha-2,3-epoxyergostan-6-one
    • (2I(2),3I(2),5I+/-,22R,23R,24S)-2,3-Epoxy-22,23-dihydroxyergostan-6-one
    • 164321-81-7

  • Applications

    Secasterone, CAS 164321-81-7, is primarily used as an organic steroid intermediate, enabling the synthesis of steroid derivatives for pharmaceutical development. It is also employed as a research reagent to assemble more complex steroid compounds and may serve as an analytical standard for quantitative methods and quality control in laboratories; additionally, it may be evaluated for the development of steroid-based derivatives in agrochemical research and the polymer industry as a building block for synthetic routes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.89
    methanol 6.12
    isopropanol 2.33
    water 0.07
    ethyl acetate 5.58
    n-propanol 4.17
    acetone 8.78
    n-butanol 3.3
    acetonitrile 3.24
    DMF 9.07
    toluene 4.96
    isobutanol 2.43
    1,4-dioxane 16.56
    methyl acetate 4.51
    THF 37.25
    2-butanone 6.57
    n-pentanol 3.82
    sec-butanol 1.01
    n-hexane 0.19
    ethylene glycol 1.06
    NMP 13.71
    cyclohexane 0.35
    DMSO 13.69
    n-butyl acetate 6.77
    n-octanol 3.28
    chloroform 11.99
    n-propyl acetate 5.28
    acetic acid 9.15
    dichloromethane 8.36
    cyclohexanone 14.01
    propylene glycol 1.03
    isopropyl acetate 6.08
    DMAc 15.1
    2-ethoxyethanol 11.58
    isopentanol 3.11
    n-heptane 0.28
    ethyl formate 3.42
    1,2-dichloroethane 5.27
    n-hexanol 5.23
    2-methoxyethanol 12.36
    isobutyl acetate 5.67
    tetrachloromethane 2.51
    n-pentyl acetate 9.76
    transcutol 35.27
    n-heptanol 5.8
    ethylbenzene 2.53
    MIBK 7.05
    2-propoxyethanol 23.56
    tert-butanol 2.07
    MTBE 2.35
    2-butoxyethanol 19.48
    propionic acid 4.06
    o-xylene 2.89
    formic acid 4.38
    diethyl ether 3.82
    m-xylene 3.81
    p-xylene 3.25
    chlorobenzene 5.96
    dimethyl carbonate 5.4
    n-octane 0.12
    formamide 5.77
    cyclopentanone 18.08
    2-pentanone 7.05
    anisole 7.5
    cyclopentyl methyl ether 7.96
    gamma-butyrolactone 15.84
    1-methoxy-2-propanol 10.46
    pyridine 14.32
    3-pentanone 5.37
    furfural 15.2
    n-dodecane 0.1
    diethylene glycol 13.21
    diisopropyl ether 1.54
    tert-amyl alcohol 1.15
    acetylacetone 11.99
    n-hexadecane 0.12
    acetophenone 8.99
    methyl propionate 5.62
    isopentyl acetate 8.66
    trichloroethylene 11.66
    n-nonanol 4.16
    cyclohexanol 2.31
    benzyl alcohol 7.27
    2-ethylhexanol 3.31
    isooctanol 4.8
    dipropyl ether 4.14
    1,2-dichlorobenzene 5.57
    ethyl lactate 4.46
    propylene carbonate 7.37
    n-methylformamide 5.26
    2-pentanol 1.38
    n-pentane 0.17
    1-propoxy-2-propanol 13.36
    1-methoxy-2-propyl acetate 15.23
    2-(2-methoxypropoxy) propanol 12.77
    mesitylene 2.14
    ε-caprolactone 11.82
    p-cymene 2.51
    epichlorohydrin 17.86
    1,1,1-trichloroethane 4.61
    2-aminoethanol 3.05
    morpholine-4-carbaldehyde 19.79
    sulfolane 18.79
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 7.92
    n-hexyl acetate 9.78
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 19.29
    sec-butyl acetate 4.14
    tert-butyl acetate 7.3
    decalin 0.35
    glycerin 2.99
    diglyme 32.5
    acrylic acid 4.85
    isopropyl myristate 3.49
    n-butyric acid 7.05
    acetyl acetate 7.29
    di(2-ethylhexyl) phthalate 6.38
    ethyl propionate 4.76
    nitromethane 11.24
    1,2-diethoxyethane 8.7
    benzonitrile 6.1
    trioctyl phosphate 3.99
    1-bromopropane 2.14
    gamma-valerolactone 31.21
    n-decanol 2.39
    triethyl phosphate 4.24
    4-methyl-2-pentanol 1.95
    propionitrile 3.43
    vinylene carbonate 8.95
    1,1,2-trichlorotrifluoroethane 13.51
    DMS 7.4
    cumene 2.13
    2-octanol 2.19
    2-hexanone 6.34
    octyl acetate 4.83
    limonene 2.53
    1,2-dimethoxyethane 14.69
    ethyl orthosilicate 4.58
    tributyl phosphate 3.53
    diacetone alcohol 8.45
    N,N-dimethylaniline 5.28
    acrylonitrile 4.65
    aniline 5.91
    1,3-propanediol 5.71
    bromobenzene 5.62
    dibromomethane 5.43
    1,1,2,2-tetrachloroethane 8.43
    2-methyl-cyclohexyl acetate 7.51
    tetrabutyl urea 5.3
    diisobutyl methanol 2.26
    2-phenylethanol 11.01
    styrene 2.84
    dioctyl adipate 6.51
    dimethyl sulfate 7.78
    ethyl butyrate 5.68
    methyl lactate 5.08
    butyl lactate 9.01
    diethyl carbonate 4.14
    propanediol butyl ether 10.59
    triethyl orthoformate 6.19
    p-tert-butyltoluene 2.37
    methyl 4-tert-butylbenzoate 13.33
    morpholine 15.46
    tert-butylamine 1.04
    n-dodecanol 1.41
    dimethoxymethane 15.12
    ethylene carbonate 7.68
    cyrene 13.59
    2-ethoxyethyl acetate 15.99
    2-ethylhexyl acetate 6.61
    1,2,4-trichlorobenzene 7.32
    4-methylpyridine 9.67
    dibutyl ether 2.39
    2,6-dimethyl-4-heptanol 2.26
    DEF 6.32
    dimethyl isosorbide 22.08
    tetrachloroethylene 7.58
    eugenol 13.8
    triacetin 12.42
    span 80 10.92
    1,4-butanediol 2.79
    1,1-dichloroethane 3.52
    2-methyl-1-pentanol 3.1
    methyl formate 4.07
    2-methyl-1-butanol 2.14
    n-decane 0.23
    butyronitrile 3.42
    3,7-dimethyl-1-octanol 3.0
    1-chlorooctane 1.25
    1-chlorotetradecane 0.41
    n-nonane 0.17
    undecane 0.14
    tert-butylcyclohexane 0.3
    cyclooctane 0.19
    cyclopentanol 2.79
    tetrahydropyran 8.52
    tert-amyl methyl ether 1.83
    2,5,8-trioxanonane 21.29
    1-hexene 0.77
    2-isopropoxyethanol 8.73
    2,2,2-trifluoroethanol 4.76
    methyl butyrate 5.43

    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