3-Dehydroteasterone

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  • Identifiers

    CAS number
    124853-28-7

    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(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O

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  • Odor profile

    Fragrance
    Woody 77.64%
    Amber 41.96%
    Cedar 38.91%
    Mint 37.7%
    Balsamic 35.02%
    Sandalwood 34.88%
    Cooling 34.78%
    Dry 34.03%
    Herbal 31.91%
    Vetiver 30.59%

     

    Flavor
    Bitter 43.81%
    Herbal 27.59%
    Minty 24.42%
    Cedarleaf 23.28%
    Odorless 22.44%
    Herb 21.37%
    Fruity 20.87%
    Green tea 20.75%
    Mentholic 20.26%
    Sweet-like 20.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    5.91 (weak acid)

    Molecular weight
    446.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    96°C

    Flash point

    • 237.08 ˚C est.

  • Synonyms

    • 3-Dehydroteasterone
    • dehydroteasterone
    • 3,6-dioxo-Campestan-22R,23R-diol
    • DTXSID2040943
    • (22R,23R,24S)-22,23-dihydroxy-5alpha-ergostane-3,6-dione
    • CHEBI:20000
    • 124853-28-7
    • (5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
    • (22R,23R)-22,23-dihydroxy-5alpha-campestane-3,6-dione
    • (5S,8S,9S,10R,13S,14S,17R)-17-((2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-3,6-dione
    • RefChem:93653
    • DTXCID0020943
    • (5?,22R,23R,24S)-22,23-Dihydroxyergostane-3,6-dione
    • SCHEMBL2167516
    • LMST01030131
    • Q27109273
    • 124853-28-7

  • Applications

    3-Dehydroteasterone, CAS 124853-28-7, is primarily used as an intermediate in the synthesis of brassinosteroid plant hormones and related steroids, commonly evaluated for structure–activity relationship (SAR) studies in plant biology and crop science; in industry it may serve as a precursor in the manufacture of brassinosteroids or related steroids for research and development of agrochemical formulations, and it can also function as a reference standard or analytical reagent in steroid chemistry, with commercial use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.04
    methanol 16.38
    isopropanol 8.85
    water 0.08
    ethyl acetate 8.21
    n-propanol 15.99
    acetone 17.94
    n-butanol 9.8
    acetonitrile 2.74
    DMF 42.22
    toluene 8.79
    isobutanol 7.36
    1,4-dioxane 44.15
    methyl acetate 6.94
    THF 112.44
    2-butanone 12.62
    n-pentanol 8.29
    sec-butanol 3.13
    n-hexane 0.29
    ethylene glycol 1.77
    NMP 30.09
    cyclohexane 0.46
    DMSO 34.0
    n-butyl acetate 10.02
    n-octanol 5.28
    chloroform 23.36
    n-propyl acetate 7.39
    acetic acid 15.95
    dichloromethane 12.97
    cyclohexanone 25.13
    propylene glycol 3.0
    isopropyl acetate 9.11
    DMAc 38.78
    2-ethoxyethanol 27.62
    isopentanol 7.03
    n-heptane 0.32
    ethyl formate 5.35
    1,2-dichloroethane 7.73
    n-hexanol 10.6
    2-methoxyethanol 38.22
    isobutyl acetate 7.03
    tetrachloromethane 3.81
    n-pentyl acetate 14.43
    transcutol 66.88
    n-heptanol 9.35
    ethylbenzene 4.28
    MIBK 10.07
    2-propoxyethanol 56.8
    tert-butanol 5.6
    MTBE 4.29
    2-butoxyethanol 36.65
    propionic acid 7.42
    o-xylene 4.68
    formic acid 6.67
    diethyl ether 7.4
    m-xylene 6.31
    p-xylene 5.1
    chlorobenzene 8.92
    dimethyl carbonate 8.13
    n-octane 0.16
    formamide 8.73
    cyclopentanone 39.3
    2-pentanone 11.89
    anisole 12.35
    cyclopentyl methyl ether 17.45
    gamma-butyrolactone 33.32
    1-methoxy-2-propanol 31.84
    pyridine 28.69
    3-pentanone 8.16
    furfural 27.29
    n-dodecane 0.1
    diethylene glycol 28.04
    diisopropyl ether 2.15
    tert-amyl alcohol 2.63
    acetylacetone 20.11
    n-hexadecane 0.12
    acetophenone 13.5
    methyl propionate 9.92
    isopentyl acetate 11.68
    trichloroethylene 20.44
    n-nonanol 6.31
    cyclohexanol 5.2
    benzyl alcohol 13.91
    2-ethylhexanol 4.48
    isooctanol 7.03
    dipropyl ether 6.15
    1,2-dichlorobenzene 7.96
    ethyl lactate 6.67
    propylene carbonate 12.76
    n-methylformamide 14.57
    2-pentanol 3.38
    n-pentane 0.28
    1-propoxy-2-propanol 30.59
    1-methoxy-2-propyl acetate 25.5
    2-(2-methoxypropoxy) propanol 21.31
    mesitylene 3.31
    ε-caprolactone 21.6
    p-cymene 3.13
    epichlorohydrin 38.69
    1,1,1-trichloroethane 6.81
    2-aminoethanol 7.73
    morpholine-4-carbaldehyde 51.47
    sulfolane 37.08
    2,2,4-trimethylpentane 0.19
    2-methyltetrahydrofuran 18.41
    n-hexyl acetate 14.06
    isooctane 0.21
    2-(2-butoxyethoxy)ethanol 35.07
    sec-butyl acetate 5.61
    tert-butyl acetate 10.14
    decalin 0.43
    glycerin 6.84
    diglyme 59.34
    acrylic acid 7.81
    isopropyl myristate 4.16
    n-butyric acid 13.01
    acetyl acetate 9.56
    di(2-ethylhexyl) phthalate 8.0
    ethyl propionate 6.22
    nitromethane 17.4
    1,2-diethoxyethane 15.63
    benzonitrile 8.47
    trioctyl phosphate 5.2
    1-bromopropane 3.45
    gamma-valerolactone 69.19
    n-decanol 3.39
    triethyl phosphate 5.21
    4-methyl-2-pentanol 3.59
    propionitrile 4.2
    vinylene carbonate 15.01
    1,1,2-trichlorotrifluoroethane 26.04
    DMS 11.75
    cumene 2.96
    2-octanol 3.67
    2-hexanone 9.32
    octyl acetate 6.39
    limonene 3.1
    1,2-dimethoxyethane 34.33
    ethyl orthosilicate 5.54
    tributyl phosphate 4.37
    diacetone alcohol 14.65
    N,N-dimethylaniline 8.41
    acrylonitrile 5.98
    aniline 11.73
    1,3-propanediol 16.07
    bromobenzene 8.13
    dibromomethane 8.19
    1,1,2,2-tetrachloroethane 16.01
    2-methyl-cyclohexyl acetate 9.66
    tetrabutyl urea 6.86
    diisobutyl methanol 2.93
    2-phenylethanol 18.74
    styrene 4.58
    dioctyl adipate 8.37
    dimethyl sulfate 13.79
    ethyl butyrate 7.51
    methyl lactate 9.66
    butyl lactate 14.53
    diethyl carbonate 4.78
    propanediol butyl ether 21.58
    triethyl orthoformate 8.27
    p-tert-butyltoluene 3.03
    methyl 4-tert-butylbenzoate 19.38
    morpholine 49.66
    tert-butylamine 2.24
    n-dodecanol 1.79
    dimethoxymethane 45.84
    ethylene carbonate 12.22
    cyrene 22.38
    2-ethoxyethyl acetate 25.72
    2-ethylhexyl acetate 8.36
    1,2,4-trichlorobenzene 10.94
    4-methylpyridine 18.62
    dibutyl ether 3.55
    2,6-dimethyl-4-heptanol 2.93
    DEF 11.48
    dimethyl isosorbide 37.71
    tetrachloroethylene 13.25
    eugenol 21.16
    triacetin 17.67
    span 80 18.41
    1,4-butanediol 5.65
    1,1-dichloroethane 6.12
    2-methyl-1-pentanol 5.16
    methyl formate 9.57
    2-methyl-1-butanol 4.88
    n-decane 0.27
    butyronitrile 4.66
    3,7-dimethyl-1-octanol 4.52
    1-chlorooctane 1.63
    1-chlorotetradecane 0.41
    n-nonane 0.21
    undecane 0.15
    tert-butylcyclohexane 0.36
    cyclooctane 0.24
    cyclopentanol 7.54
    tetrahydropyran 22.01
    tert-amyl methyl ether 2.94
    2,5,8-trioxanonane 35.26
    1-hexene 1.28
    2-isopropoxyethanol 17.23
    2,2,2-trifluoroethanol 6.87
    methyl butyrate 7.81

    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