3,12-Dihydroxy-9(10)-secoandrosta-1,3,5(10)-triene-9,17-dione

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  • Identifiers

    CAS number
    79683-94-6

    Molecular formula
    C19H24O4

    SMILES
    CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3([C@@H](CC2=O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 38.53%
    Spicy 38.01%
    Woody 35.55%
    Sweet 31.07%
    Phenolic 22.95%
    Balsamic 21.83%
    Vanilla 21.04%
    Animal 20.88%
    Fresh 20.1%
    Dry 19.33%

     

    Flavor
    Bitter 87.51%
    Cedarleaf 22.23%
    Lovage 21.0%
    Sweet-like 20.2%
    Basil 19.56%
    Bland 19.52%
    Odorless 19.4%
    Parsley 19.26%
    Leaves 19.15%
    Ripe apricot 18.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.42 (weak base)

    Molecular weight
    316.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1089°C

    Flash point

    • 216.2 ˚C est.

  • Synonyms

    • 12-Hydroxysecophenol
    • 79683-94-6
    • 3,12-Dsatd
    • 3,12-Dihydroxy-9(10)-secoandrosta-1,3,5(10)-triene-9,17-dione
    • RefChem:90572
    • (3aS,4S,7R,7aR)-7-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
    • SCHEMBL10947871
    • DTXSID801000663
    • Hexahydro-7-hydroxy-4-(2-(5-hydroxy-2-methylphenyl)ethyl)-7a-methyl-1H-indene-1,5(4H)-dione (3aS-(3aalpha,4alpha,7beta,7abeta))-
    • 3,12-Dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
    • 3,12beta-Dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
    • 1H-Indene-1,5(4H)-dione, hexahydro-7-hydroxy-4-(2-(5-hydroxy-2-methylphenyl)ethyl)-7a-methyl-, (3aS-(3aalpha,4alpha,7beta,7abeta))-
    • 79683-94-6

  • Applications

    CAS 79683-94-6 refers to 3,12-Dihydroxy-9(10)-secoandrosta-1,3,5(10)-triene-9,17-dione, a seco-steroid derivative commonly used as a pharmaceutical steroid synthesis intermediate and a versatile chiral building block in medicinal chemistry; in research and development settings it supports structure–activity investigations and can serve as a starting point for downstream transformations to diverse steroid derivatives; the molecule’s 3 and 12 dihydroxy groups and 9,17-dione functionalities enable further chemical or enzymatic modifications, including enzyme-catalyzed transformations; it may be evaluated for cosmetic/personal care research as a precursor to steroid-derived actives, and in broader industrial manufacturing as a precursor to targeted steroid intermediates, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 67.08
    methanol 128.78
    isopropanol 61.59
    water 0.26
    ethyl acetate 40.93
    n-propanol 47.78
    acetone 91.95
    n-butanol 36.59
    acetonitrile 20.46
    DMF 109.46
    toluene 7.11
    isobutanol 20.71
    1,4-dioxane 211.35
    methyl acetate 29.76
    THF 401.65
    2-butanone 36.92
    n-pentanol 11.45
    sec-butanol 12.43
    n-hexane 0.21
    ethylene glycol 19.12
    NMP 16.17
    cyclohexane 0.49
    DMSO 195.87
    n-butyl acetate 21.81
    n-octanol 6.42
    chloroform 62.36
    n-propyl acetate 15.79
    acetic acid 67.15
    dichloromethane 36.72
    cyclohexanone 54.86
    propylene glycol 18.75
    isopropyl acetate 37.05
    DMAc 82.93
    2-ethoxyethanol 81.16
    isopentanol 28.56
    n-heptane 0.29
    ethyl formate 18.77
    1,2-dichloroethane 27.5
    n-hexanol 19.68
    2-methoxyethanol 245.24
    isobutyl acetate 14.59
    tetrachloromethane 4.33
    n-pentyl acetate 15.42
    transcutol 289.7
    n-heptanol 12.1
    ethylbenzene 3.35
    MIBK 35.84
    2-propoxyethanol 133.63
    tert-butanol 78.12
    MTBE 21.62
    2-butoxyethanol 52.66
    propionic acid 20.05
    o-xylene 4.26
    formic acid 45.27
    diethyl ether 30.98
    m-xylene 5.8
    p-xylene 4.46
    chlorobenzene 9.67
    dimethyl carbonate 32.96
    n-octane 0.27
    formamide 85.23
    cyclopentanone 69.5
    2-pentanone 40.44
    anisole 20.56
    cyclopentyl methyl ether 31.17
    gamma-butyrolactone 66.51
    1-methoxy-2-propanol 177.9
    pyridine 33.05
    3-pentanone 21.05
    furfural 57.6
    n-dodecane 0.3
    diethylene glycol 145.95
    diisopropyl ether 6.7
    tert-amyl alcohol 18.96
    acetylacetone 95.26
    n-hexadecane 0.35
    acetophenone 18.41
    methyl propionate 29.57
    isopentyl acetate 26.2
    trichloroethylene 56.58
    n-nonanol 8.01
    cyclohexanol 14.99
    benzyl alcohol 18.22
    2-ethylhexanol 7.61
    isooctanol 10.32
    dipropyl ether 11.64
    1,2-dichlorobenzene 10.97
    ethyl lactate 16.51
    propylene carbonate 24.87
    n-methylformamide 57.2
    2-pentanol 14.2
    n-pentane 0.25
    1-propoxy-2-propanol 67.86
    1-methoxy-2-propyl acetate 63.2
    2-(2-methoxypropoxy) propanol 50.03
    mesitylene 3.96
    ε-caprolactone 34.1
    p-cymene 3.42
    epichlorohydrin 112.71
    1,1,1-trichloroethane 20.06
    2-aminoethanol 40.57
    morpholine-4-carbaldehyde 94.27
    sulfolane 72.67
    2,2,4-trimethylpentane 0.26
    2-methyltetrahydrofuran 36.41
    n-hexyl acetate 17.19
    isooctane 0.38
    2-(2-butoxyethoxy)ethanol 83.45
    sec-butyl acetate 12.93
    tert-butyl acetate 47.57
    decalin 0.43
    glycerin 57.7
    diglyme 162.39
    acrylic acid 20.25
    isopropyl myristate 8.7
    n-butyric acid 43.81
    acetyl acetate 34.52
    di(2-ethylhexyl) phthalate 11.25
    ethyl propionate 17.01
    nitromethane 121.8
    1,2-diethoxyethane 59.7
    benzonitrile 14.14
    trioctyl phosphate 7.65
    1-bromopropane 7.64
    gamma-valerolactone 145.57
    n-decanol 5.99
    triethyl phosphate 10.35
    4-methyl-2-pentanol 13.72
    propionitrile 22.2
    vinylene carbonate 28.77
    1,1,2-trichlorotrifluoroethane 63.73
    DMS 26.01
    cumene 2.72
    2-octanol 6.05
    2-hexanone 16.92
    octyl acetate 10.14
    limonene 3.83
    1,2-dimethoxyethane 147.16
    ethyl orthosilicate 10.4
    tributyl phosphate 8.65
    diacetone alcohol 74.24
    N,N-dimethylaniline 11.88
    acrylonitrile 31.51
    aniline 16.77
    1,3-propanediol 101.29
    bromobenzene 8.24
    dibromomethane 18.14
    1,1,2,2-tetrachloroethane 48.5
    2-methyl-cyclohexyl acetate 14.85
    tetrabutyl urea 13.64
    diisobutyl methanol 7.56
    2-phenylethanol 26.18
    styrene 3.87
    dioctyl adipate 14.31
    dimethyl sulfate 46.77
    ethyl butyrate 15.47
    methyl lactate 32.99
    butyl lactate 19.52
    diethyl carbonate 11.27
    propanediol butyl ether 35.6
    triethyl orthoformate 15.26
    p-tert-butyltoluene 3.7
    methyl 4-tert-butylbenzoate 27.8
    morpholine 169.41
    tert-butylamine 18.71
    n-dodecanol 4.38
    dimethoxymethane 247.47
    ethylene carbonate 27.61
    cyrene 36.4
    2-ethoxyethyl acetate 39.55
    2-ethylhexyl acetate 15.17
    1,2,4-trichlorobenzene 13.13
    4-methylpyridine 23.11
    dibutyl ether 9.29
    2,6-dimethyl-4-heptanol 7.56
    DEF 25.43
    dimethyl isosorbide 82.3
    tetrachloroethylene 26.06
    eugenol 35.88
    triacetin 28.02
    span 80 31.66
    1,4-butanediol 17.58
    1,1-dichloroethane 22.35
    2-methyl-1-pentanol 9.85
    methyl formate 47.55
    2-methyl-1-butanol 13.9
    n-decane 0.51
    butyronitrile 18.79
    3,7-dimethyl-1-octanol 8.67
    1-chlorooctane 2.65
    1-chlorotetradecane 1.23
    n-nonane 0.39
    undecane 0.38
    tert-butylcyclohexane 0.4
    cyclooctane 0.2
    cyclopentanol 16.75
    tetrahydropyran 68.83
    tert-amyl methyl ether 10.57
    2,5,8-trioxanonane 106.8
    1-hexene 1.25
    2-isopropoxyethanol 44.79
    2,2,2-trifluoroethanol 27.61
    methyl butyrate 20.13

    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