Calusterone

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  • Identifiers

    CAS number
    17021-26-0

    Molecular formula
    C21H32O2

    SMILES
    C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 77.96%
    Amber 44.16%
    Cedar 44.08%
    Fruity 39.12%
    Dry 38.51%
    Earthy 35.68%
    Spicy 35.06%
    Musk 34.78%
    Balsamic 32.82%
    Sandalwood 29.47%

     

    Flavor
    Minty 38.61%
    Fruity 37.62%
    Herbal 32.84%
    Camphor 31.81%
    Spicy 31.39%
    Earthy 31.32%
    Woody 31.11%
    Fresh 28.75%
    Herb 27.82%
    Fruit 27.6%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.54 (neutral)

    Molecular weight
    316.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    352°C

    Melting point expt.

    • 128 °C
    • 127-129 °C

    Flash point

    • 181.55 ˚C est.

    Solubility expt.

    • INSOL IN WATER, FREELY SOL IN ALCOHOL

  • Synonyms

    • CALUSTERONE
    • Methosarb
    • Dimethyltestosterone
    • 17021-26-0
    • Calusterona
    • Calusteronum
    • 7-beta,17-Dimethyltestosterone
    • 7beta,17alpha-Dimethyltestosterone
    • 7beta,17-Dimethyltestosterone
    • Calusteronum [INN-Latin]
    • NSC-88536
    • Calusterona [INN-Spanish]
    • 7-beta,17-alpha-Dimethyl testosterone
    • Calusterone [USAN:INN]
    • 17-beta-Hydroxy-7-beta,17-alpha-dimethylandrost-4-ene-3-one
    • U-22,550
    • 17beta-Hydroxy-7beta,17-dimethylandrost-4-en-3-one
    • HSDB 3210
    • 17beta-Hydroxy-7beta,17alpha-dimethylandrost-4-ene-3-one
    • BRN 3212336
    • CALUSTERONE [MI]
    • CALUSTERONE [INN]
    • (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
    • CALUSTERONE [HSDB]
    • CALUSTERONE [USAN]
    • U 22550
    • U-22550
    • 0678G6Q58A
    • CALUSTERONE [MART.]
    • 7.beta.,17.alpha.-Dimethyltestosterone
    • Calusteron
    • CALUSTERONE [WHO-DD]
    • 17-beta-hydroxy-7-beta-17-dimethyl androst-4-en-3-one
    • Androst-4-en-3-one, 17beta-hydroxy-7beta,17-dimethyl-
    • Androst-4-en-3-one, 17-beta-hydroxy-7-beta,17-dimethyl-
    • DTXSID0022723
    • Androst-4-en-3-one, 7beta,17alpha-dimethyl-17beta-hydroxy-
    • Androst-4-en-3-one, 17-hydroxy-7,17-dimethyl-, (7beta,17beta)-
    • 4-08-00-01029 (Beilstein Handbook Reference)
    • NSC88536
    • 7-beta-17-alpha-dimethyltestosterone
    • 7-.beta.-17-.alpha.-dimethyltestosterone
    • Androst-4-en-3-one, 7-beta,17-alpha-dimethyl-17-beta-hydroxy-
    • Androst-4-en-3-one, 17-hydroxy-7,17-dimethyl-, (7-beta,17-beta)-
    • Calusteronum (INN-Latin)
    • CLS
    • Calusterona (INN-Spanish)
    • CALUSTERONE (MART.)
    • (7b,17b)-17-hydroxy-7,17-dimethyl-Androst-4-en-3-one
    • 17.beta.-Hydroxy-7.beta.,17-dimethylandrost-4-en-3-one
    • 7.BETA.,17.ALPHA.-DIMETHYL-17.BETA.-HYDROXYANDROST-4-EN-3-ONE
    • Calusterone (1.0mg/ml in Acetonitrile)
    • (1S,2R,9S,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
    • Androst-4-en-3-one, 17-hydroxy-7,17-dimethyl-, (7.beta.,17.beta.)-
    • 7.beta.,17-Dimethyltestosterone
    • Androst-4-en-3-one,17-dimethyl-
    • UNII-0678G6Q58A
    • (1S,2R,9S,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-6-en-5-one
    • 17-Hydroxy-7,17-dimethylandrost-4-en-3-one
    • 7beta-Dimethyltestosterone
    • Calusterone (USAN/INN)
    • SCHEMBL4509
    • 17beta-Dimethyl testosterone
    • 17.beta.-Hydroxy-7.beta.,17.alpha.-dimethylandrost-4-ene-3-one
    • CHEMBL455706
    • DTXCID402723
    • 7beta,17beta-Dimethyltestosterone
    • CHEBI:135356
    • 7-.beta.-17-dimethyltestosterone
    • 7beta, 17alpha-Dimethyltestosterone
    • 7 beta,17 alpha-dimethyltestosterone
    • 7 Beta, 17 Alpha-dimethyltestosterone
    • DB01564
    • 7.beta., 17.alpha.-Dimethyltestosterone
    • 7.beta.,17.alpha.-Dimethyl testosterone
    • NS00067932
    • D03338
    • 17b-Hydroxy-7b,17-dimethylandrost-4-en-3-one
    • 17b-hydroxy-7b,17-dimethyl-Androst-4-en-3-one
    • 17-dimethyl-17beta-hydroxy-7beta-Androst-4-en-3-one
    • 17beta-Hydroxy-7beta-17-dimethylandrost-4-en-3-one
    • 4-Androsten-7beta,17alpha-dimethyl-17beta-ol-3-one
    • Q14201166
    • WLN: L E5 B666 OV MUTJ A1 E1 FQ F1 K1
    • 7beta,17alpha-Dimethyl-17betahydroxyandrost-4-en-3-one
    • 17-Beta-hydroxy-7-beta, 17-dimethylandrost-4-ene-3-one
    • 17beta-Hydroxy-7beta-17alpha-dimethylandrost-4-ene-3-one
    • Androst-4-en-3-one,17-dimethyl-, (7.beta.,17.beta.)-
    • Androst-4-en-3-one,17.alpha.-dimethyl-17.beta.-hydroxy-
    • 17 Beta-OH-7 beta, 17 alpha-dimethyl-androst-4-ene-3-one
    • 17-.beta.-hydroxy-7-.beta.-17-dimethyl androst-4-en-3-one
    • 17-beta-hydroxy-7-beta-17-dimethyl androst-4-en-3-one (9CI)
    • Androst-4-en-3-one, 17beta-hydroxy-7beta,17-dimethyl-(8CI)
    • Androst-4-en-3-one, 7beta, 17alpha-dimethyl-17beta-hydroxy-
    • (7beta,8xi,17beta)-17-hydroxy-7,17-dimethylandrost-4-en-3-one
    • 7BETA,17ALPHA-DIMETHYL-17BETA-HYDROXYANDROST-4-EN-3-ONE
    • Androst-4-en-3-one, 17.beta.-hydroxy-7.beta.,17-dimethyl-(8CI)
    • Androst-4-en-3-one, 17-hydroxy-7,17-dimethyl-, (7-beta,17-beta)-(9CI)
    • Androst-4-en-3-one, 17-hydroxy-7,17-dimethyl-, (7beta, 17beta)-
    • Androst-4-en-3-one, 17-hydroxy-7,17-dimethyl-, (7beta,17beta)-(9CI)
    • Androst-4-en-3-one, 7.beta., 17.alpha.-dimethyl-17.beta.-hydroxy-
    • Androst-4-en-3-one, 17-hydroxy-7,17-dimethyl-, (7.beta., 17.beta.)-(9CI)
    • 111-724-2

  • Applications

    Calusterone (CAS 17021-26-0) is primarily used as an intermediate in the synthesis of steroidal compounds, acting as a building block for more complex steroids; in industrial manufacturing it is regarded as a precursor or reactant in organic synthesis workflows related to steroids; in chemical laboratories it may be used as a reagent or reference material for method development and analysis of steroid-related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 69.01
    methanol 75.94
    isopropanol 75.76
    water 0.81
    ethyl acetate 103.07
    n-propanol 76.0
    acetone 166.47
    n-butanol 76.5
    acetonitrile 83.99
    DMF 357.92
    toluene 201.38
    isobutanol 51.85
    1,4-dioxane 284.48
    methyl acetate 73.58
    THF 493.17
    2-butanone 102.76
    n-pentanol 23.33
    sec-butanol 23.91
    n-hexane 1.68
    ethylene glycol 15.03
    NMP 84.54
    cyclohexane 8.17
    DMSO 109.19
    n-butyl acetate 64.19
    n-octanol 17.77
    chloroform 310.32
    n-propyl acetate 50.66
    acetic acid 48.64
    dichloromethane 173.52
    cyclohexanone 159.13
    propylene glycol 18.36
    isopropyl acetate 105.77
    DMAc 152.62
    2-ethoxyethanol 67.63
    isopentanol 61.09
    n-heptane 2.23
    ethyl formate 41.61
    1,2-dichloroethane 96.83
    n-hexanol 44.8
    2-methoxyethanol 169.66
    isobutyl acetate 49.9
    tetrachloromethane 42.39
    n-pentyl acetate 56.44
    transcutol 251.29
    n-heptanol 30.68
    ethylbenzene 47.34
    MIBK 89.65
    2-propoxyethanol 166.51
    tert-butanol 65.56
    MTBE 44.72
    2-butoxyethanol 92.21
    propionic acid 40.29
    o-xylene 72.37
    formic acid 24.25
    diethyl ether 77.8
    m-xylene 106.1
    p-xylene 59.34
    chlorobenzene 112.56
    dimethyl carbonate 80.41
    n-octane 1.1
    formamide 60.25
    cyclopentanone 209.1
    2-pentanone 103.57
    anisole 113.07
    cyclopentyl methyl ether 111.01
    gamma-butyrolactone 172.24
    1-methoxy-2-propanol 169.6
    pyridine 233.57
    3-pentanone 77.12
    furfural 173.6
    n-dodecane 0.88
    diethylene glycol 116.96
    diisopropyl ether 25.56
    tert-amyl alcohol 22.09
    acetylacetone 189.14
    n-hexadecane 1.12
    acetophenone 93.9
    methyl propionate 90.34
    isopentyl acetate 78.25
    trichloroethylene 227.04
    n-nonanol 20.45
    cyclohexanol 48.29
    benzyl alcohol 73.74
    2-ethylhexanol 24.24
    isooctanol 26.67
    dipropyl ether 38.9
    1,2-dichlorobenzene 98.43
    ethyl lactate 38.64
    propylene carbonate 90.74
    n-methylformamide 108.03
    2-pentanol 35.36
    n-pentane 3.25
    1-propoxy-2-propanol 104.47
    1-methoxy-2-propyl acetate 138.12
    2-(2-methoxypropoxy) propanol 75.79
    mesitylene 54.68
    ε-caprolactone 111.9
    p-cymene 25.58
    epichlorohydrin 195.34
    1,1,1-trichloroethane 110.92
    2-aminoethanol 36.73
    morpholine-4-carbaldehyde 208.38
    sulfolane 140.2
    2,2,4-trimethylpentane 1.69
    2-methyltetrahydrofuran 95.14
    n-hexyl acetate 60.05
    isooctane 2.39
    2-(2-butoxyethoxy)ethanol 102.3
    sec-butyl acetate 45.59
    tert-butyl acetate 106.94
    decalin 4.14
    glycerin 43.5
    diglyme 218.01
    acrylic acid 41.49
    isopropyl myristate 26.93
    n-butyric acid 79.79
    acetyl acetate 102.55
    di(2-ethylhexyl) phthalate 36.64
    ethyl propionate 58.89
    nitromethane 133.91
    1,2-diethoxyethane 76.61
    benzonitrile 103.08
    trioctyl phosphate 23.52
    1-bromopropane 45.4
    gamma-valerolactone 316.78
    n-decanol 14.0
    triethyl phosphate 34.34
    4-methyl-2-pentanol 34.14
    propionitrile 95.16
    vinylene carbonate 117.92
    1,1,2-trichlorotrifluoroethane 128.14
    DMS 85.96
    cumene 27.04
    2-octanol 16.05
    2-hexanone 43.16
    octyl acetate 30.05
    limonene 23.52
    1,2-dimethoxyethane 163.01
    ethyl orthosilicate 33.37
    tributyl phosphate 24.65
    diacetone alcohol 95.87
    N,N-dimethylaniline 65.36
    acrylonitrile 120.33
    aniline 143.8
    1,3-propanediol 78.27
    bromobenzene 122.04
    dibromomethane 99.83
    1,1,2,2-tetrachloroethane 172.81
    2-methyl-cyclohexyl acetate 53.37
    tetrabutyl urea 34.75
    diisobutyl methanol 22.2
    2-phenylethanol 90.97
    styrene 56.7
    dioctyl adipate 41.27
    dimethyl sulfate 99.48
    ethyl butyrate 53.98
    methyl lactate 62.52
    butyl lactate 55.45
    diethyl carbonate 42.15
    propanediol butyl ether 65.84
    triethyl orthoformate 49.43
    p-tert-butyltoluene 26.94
    methyl 4-tert-butylbenzoate 88.6
    morpholine 237.53
    tert-butylamine 35.7
    n-dodecanol 9.6
    dimethoxymethane 294.0
    ethylene carbonate 98.78
    cyrene 77.36
    2-ethoxyethyl acetate 104.19
    2-ethylhexyl acetate 54.89
    1,2,4-trichlorobenzene 115.31
    4-methylpyridine 206.47
    dibutyl ether 20.58
    2,6-dimethyl-4-heptanol 22.2
    DEF 83.18
    dimethyl isosorbide 139.52
    tetrachloroethylene 111.88
    eugenol 94.34
    triacetin 90.07
    span 80 60.24
    1,4-butanediol 17.81
    1,1-dichloroethane 98.2
    2-methyl-1-pentanol 21.06
    methyl formate 71.49
    2-methyl-1-butanol 35.89
    n-decane 1.87
    butyronitrile 74.56
    3,7-dimethyl-1-octanol 22.28
    1-chlorooctane 10.32
    1-chlorotetradecane 3.78
    n-nonane 1.47
    undecane 1.23
    tert-butylcyclohexane 3.44
    cyclooctane 3.06
    cyclopentanol 46.12
    tetrahydropyran 171.98
    tert-amyl methyl ether 25.5
    2,5,8-trioxanonane 128.82
    1-hexene 8.29
    2-isopropoxyethanol 49.0
    2,2,2-trifluoroethanol 35.0
    methyl butyrate 60.7

    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