6-Deoxocastasterone

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  • Identifiers

    CAS number
    87833-54-3

    Molecular formula
    C28H50O4

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 68.97%
    Mint 41.84%
    Sandalwood 41.66%
    Amber 41.24%
    Balsamic 38.3%
    Cooling 35.41%
    Odorless 33.14%
    Dry 32.39%
    Camphoreous 30.52%
    Cedar 30.14%

     

    Flavor
    Sweet 29.87%
    Herbal 29.73%
    Odorless 28.78%
    Herb 25.2%
    Fruity 23.57%
    Mild 23.51%
    Mentholic 21.91%
    Sweet-like 21.85%
    Cedarleaf 21.63%
    Clary 21.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    6.27 (neutral)

    Molecular weight
    450.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    82°C

    Flash point

    • 249.04 ˚C est.

  • Synonyms

    • 6-Deoxocastasterone
    • 87833-54-3
    • campestan-2alpha,3alpha,22R,23R-tetrol
    • DTXSID6040951
    • CHEBI:20712
    • (2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
    • (2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-((2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-2,3-diol
    • RefChem:104501
    • DTXCID4020951
    • (22R,23R)-5alpha-campestane-2alpha,3alpha,22,23-tetraol
    • deoxocastasterone
    • SCHEMBL2167830
    • MDA83354
    • LMST01030127
    • Q27109343
    • (22R,23R,24S)-5alpha-Ergostane-2alpha,3alpha,22,23-tetrol
    • (22r,23r)-2alpha,3alpha,22,23-tetrahydroxy-5alpha-campestane
    • 87833-54-3

  • Applications

    6-Deoxocastasterone (CAS 87833-54-3) is primarily used as a brassinosteroid growth regulator in plant science; in agricultural research it is applied to study effects on plant growth, morphology, and environmental stress tolerance; it serves as a biochemical tool and analytical reference for brassinosteroid analysis methods (e.g., LC-MS/GC); it is a synthetic intermediate for preparing related brassinosteroid analogs for research and development; it may be considered in formulation and solubility/stability studies related to plant care systems and agricultural products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.02
    methanol 14.39
    isopropanol 4.04
    water 0.23
    ethyl acetate 4.69
    n-propanol 6.74
    acetone 11.59
    n-butanol 4.12
    acetonitrile 1.31
    DMF 15.46
    toluene 3.7
    isobutanol 3.39
    1,4-dioxane 28.8
    methyl acetate 3.46
    THF 105.02
    2-butanone 5.32
    n-pentanol 3.81
    sec-butanol 1.61
    n-hexane 0.35
    ethylene glycol 2.0
    NMP 15.7
    cyclohexane 0.44
    DMSO 37.86
    n-butyl acetate 6.26
    n-octanol 5.81
    chloroform 6.83
    n-propyl acetate 4.01
    acetic acid 10.23
    dichloromethane 4.63
    cyclohexanone 12.39
    propylene glycol 2.39
    isopropyl acetate 5.98
    DMAc 17.21
    2-ethoxyethanol 17.43
    isopentanol 3.52
    n-heptane 0.56
    ethyl formate 3.2
    1,2-dichloroethane 3.7
    n-hexanol 6.24
    2-methoxyethanol 25.84
    isobutyl acetate 4.22
    tetrachloromethane 2.07
    n-pentyl acetate 11.43
    transcutol 54.37
    n-heptanol 9.31
    ethylbenzene 2.34
    MIBK 6.99
    2-propoxyethanol 33.22
    tert-butanol 3.64
    MTBE 3.73
    2-butoxyethanol 32.15
    propionic acid 4.18
    o-xylene 2.7
    formic acid 5.78
    diethyl ether 5.19
    m-xylene 3.86
    p-xylene 2.63
    chlorobenzene 3.49
    dimethyl carbonate 5.09
    n-octane 0.31
    formamide 7.2
    cyclopentanone 22.56
    2-pentanone 6.35
    anisole 6.31
    cyclopentyl methyl ether 12.86
    gamma-butyrolactone 19.77
    1-methoxy-2-propanol 18.51
    pyridine 11.43
    3-pentanone 4.11
    furfural 15.56
    n-dodecane 0.15
    diethylene glycol 20.16
    diisopropyl ether 2.11
    tert-amyl alcohol 1.84
    acetylacetone 14.19
    n-hexadecane 0.18
    acetophenone 7.13
    methyl propionate 5.08
    isopentyl acetate 7.83
    trichloroethylene 8.34
    n-nonanol 6.76
    cyclohexanol 2.87
    benzyl alcohol 6.72
    2-ethylhexanol 3.56
    isooctanol 7.48
    dipropyl ether 5.98
    1,2-dichlorobenzene 3.48
    ethyl lactate 4.17
    propylene carbonate 7.61
    n-methylformamide 7.26
    2-pentanol 1.84
    n-pentane 0.33
    1-propoxy-2-propanol 20.4
    1-methoxy-2-propyl acetate 18.46
    2-(2-methoxypropoxy) propanol 16.57
    mesitylene 2.46
    ε-caprolactone 11.32
    p-cymene 2.88
    epichlorohydrin 22.14
    1,1,1-trichloroethane 2.9
    2-aminoethanol 6.24
    morpholine-4-carbaldehyde 27.71
    sulfolane 26.62
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 12.49
    n-hexyl acetate 11.02
    isooctane 0.3
    2-(2-butoxyethoxy)ethanol 30.62
    sec-butyl acetate 3.14
    tert-butyl acetate 8.75
    decalin 0.41
    glycerin 6.35
    diglyme 49.9
    acrylic acid 4.7
    isopropyl myristate 3.39
    n-butyric acid 6.56
    acetyl acetate 5.81
    di(2-ethylhexyl) phthalate 5.83
    ethyl propionate 3.44
    nitromethane 10.98
    1,2-diethoxyethane 13.48
    benzonitrile 3.62
    trioctyl phosphate 4.58
    1-bromopropane 1.65
    gamma-valerolactone 36.43
    n-decanol 3.65
    triethyl phosphate 3.55
    4-methyl-2-pentanol 2.4
    propionitrile 1.53
    vinylene carbonate 7.94
    1,1,2-trichlorotrifluoroethane 15.84
    DMS 7.54
    cumene 2.02
    2-octanol 4.1
    2-hexanone 4.73
    octyl acetate 5.12
    limonene 2.86
    1,2-dimethoxyethane 21.86
    ethyl orthosilicate 3.98
    tributyl phosphate 3.29
    diacetone alcohol 10.61
    N,N-dimethylaniline 5.38
    acrylonitrile 2.2
    aniline 5.14
    1,3-propanediol 10.61
    bromobenzene 3.21
    dibromomethane 3.24
    1,1,2,2-tetrachloroethane 6.22
    2-methyl-cyclohexyl acetate 6.42
    tetrabutyl urea 5.08
    diisobutyl methanol 2.81
    2-phenylethanol 11.13
    styrene 2.2
    dioctyl adipate 6.0
    dimethyl sulfate 9.8
    ethyl butyrate 4.74
    methyl lactate 6.25
    butyl lactate 11.77
    diethyl carbonate 2.89
    propanediol butyl ether 19.6
    triethyl orthoformate 6.01
    p-tert-butyltoluene 3.1
    methyl 4-tert-butylbenzoate 16.66
    morpholine 27.4
    tert-butylamine 1.68
    n-dodecanol 1.97
    dimethoxymethane 29.08
    ethylene carbonate 6.88
    cyrene 15.72
    2-ethoxyethyl acetate 20.22
    2-ethylhexyl acetate 5.74
    1,2,4-trichlorobenzene 4.66
    4-methylpyridine 7.09
    dibutyl ether 3.54
    2,6-dimethyl-4-heptanol 2.81
    DEF 6.03
    dimethyl isosorbide 29.96
    tetrachloroethylene 6.47
    eugenol 17.04
    triacetin 13.67
    span 80 15.95
    1,4-butanediol 3.65
    1,1-dichloroethane 2.41
    2-methyl-1-pentanol 2.85
    methyl formate 5.94
    2-methyl-1-butanol 2.57
    n-decane 0.41
    butyronitrile 1.92
    3,7-dimethyl-1-octanol 4.28
    1-chlorooctane 1.74
    1-chlorotetradecane 0.47
    n-nonane 0.35
    undecane 0.23
    tert-butylcyclohexane 0.41
    cyclooctane 0.32
    cyclopentanol 4.26
    tetrahydropyran 12.05
    tert-amyl methyl ether 2.53
    2,5,8-trioxanonane 28.83
    1-hexene 0.93
    2-isopropoxyethanol 11.01
    2,2,2-trifluoroethanol 5.31
    methyl butyrate 4.06

    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