Castasterone

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  • Identifiers

    CAS number
    80736-41-0

    Molecular formula
    C28H48O5

    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]([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 65.68%
    Odorless 41.35%
    Mint 40.57%
    Cooling 39.83%
    Amber 36.14%
    Balsamic 32.73%
    Sandalwood 32.38%
    Spicy 30.55%
    Cedar 29.95%
    Dry 29.83%

     

    Flavor
    Bitter 42.25%
    Odorless 27.9%
    Herbal 25.27%
    Cedarleaf 22.95%
    Sweet-like 22.49%
    Minty 22.47%
    Mentholic 21.28%
    Green tea 20.96%
    Mild 20.54%
    Clary 20.32%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    6.03 (neutral)

    Molecular weight
    464.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    107°C

    Flash point

    • 246.86 ˚C est.

  • Synonyms

    • Castasterone
    • 80736-41-0
    • (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
    • DTXSID7040992
    • CHEBI:23051
    • 6-oxo-campestan-2alpha,3alpha,22R,23R-tetrol
    • (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-((2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-6-one
    • RefChem:123951
    • DTXCID5020992
    • castasterone, (2alpha,3alpha,5alpha,22R,23R)-
    • BP 214
    • A1JME
    • (2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one
    • SCHEMBL991163
    • Ergostan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R,24S)-
    • LMST01030129
    • FC19833
    • Q27109676
    • 9153A34D-DE1B-45AD-8CE2-D3A272C0695A
    • (2a,3a,5a,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one
    • (22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-5alpha-campestan-6-one
    • (22R,23R,24S)-2alpha,3alpha,22,23-Tetrahydroxy-5alpha-ergostan-6-one
    • Ergostan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R,24S)- (9CI)
    • 80736-41-0

  • Applications

    Castasterone (CAS 80736-41-0) is a brassinosteroid plant hormone used as a plant growth regulator. In agriculture and horticulture, it is evaluated as a plant growth regulator to enhance root and shoot development, improve stress tolerance, and potentially increase yields in certain crops. It also serves as a research tool for studying brassinosteroid signaling mechanisms and is considered a component in plant tissue culture and crop improvement programs. Additionally, castasterone may be used as an intermediate in the synthesis of brassinosteroid-related agrochemicals for development of growth-regulating products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.1
    methanol 35.27
    isopropanol 3.16
    water 0.21
    ethyl acetate 3.27
    n-propanol 6.09
    acetone 12.42
    n-butanol 2.83
    acetonitrile 1.27
    DMF 30.71
    toluene 2.42
    isobutanol 2.47
    1,4-dioxane 31.54
    methyl acetate 3.04
    THF 107.36
    2-butanone 4.92
    n-pentanol 3.01
    sec-butanol 1.15
    n-hexane 0.18
    ethylene glycol 3.75
    NMP 24.58
    cyclohexane 0.23
    DMSO 61.44
    n-butyl acetate 3.88
    n-octanol 3.47
    chloroform 5.09
    n-propyl acetate 2.94
    acetic acid 16.84
    dichloromethane 3.92
    cyclohexanone 11.45
    propylene glycol 3.71
    isopropyl acetate 3.55
    DMAc 24.42
    2-ethoxyethanol 21.91
    isopentanol 2.09
    n-heptane 0.23
    ethyl formate 3.3
    1,2-dichloroethane 2.75
    n-hexanol 4.19
    2-methoxyethanol 38.39
    isobutyl acetate 2.68
    tetrachloromethane 1.3
    n-pentyl acetate 7.42
    transcutol 46.97
    n-heptanol 5.51
    ethylbenzene 1.5
    MIBK 4.23
    2-propoxyethanol 35.81
    tert-butanol 2.2
    MTBE 1.9
    2-butoxyethanol 26.02
    propionic acid 4.25
    o-xylene 1.65
    formic acid 13.78
    diethyl ether 3.43
    m-xylene 2.19
    p-xylene 1.69
    chlorobenzene 2.33
    dimethyl carbonate 5.36
    n-octane 0.13
    formamide 14.0
    cyclopentanone 24.25
    2-pentanone 4.68
    anisole 5.0
    cyclopentyl methyl ether 9.89
    gamma-butyrolactone 22.43
    1-methoxy-2-propanol 19.96
    pyridine 12.07
    3-pentanone 3.23
    furfural 17.99
    n-dodecane 0.07
    diethylene glycol 28.01
    diisopropyl ether 1.03
    tert-amyl alcohol 1.17
    acetylacetone 11.86
    n-hexadecane 0.08
    acetophenone 6.05
    methyl propionate 4.37
    isopentyl acetate 4.33
    trichloroethylene 6.72
    n-nonanol 4.0
    cyclohexanol 2.02
    benzyl alcohol 6.54
    2-ethylhexanol 1.89
    isooctanol 4.0
    dipropyl ether 3.23
    1,2-dichlorobenzene 2.31
    ethyl lactate 3.77
    propylene carbonate 7.04
    n-methylformamide 13.57
    2-pentanol 1.16
    n-pentane 0.16
    1-propoxy-2-propanol 17.06
    1-methoxy-2-propyl acetate 12.51
    2-(2-methoxypropoxy) propanol 13.83
    mesitylene 1.31
    ε-caprolactone 10.27
    p-cymene 1.34
    epichlorohydrin 24.63
    1,1,1-trichloroethane 1.7
    2-aminoethanol 10.43
    morpholine-4-carbaldehyde 43.65
    sulfolane 32.83
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 9.5
    n-hexyl acetate 7.36
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 25.31
    sec-butyl acetate 1.99
    tert-butyl acetate 4.97
    decalin 0.21
    glycerin 10.27
    diglyme 42.42
    acrylic acid 6.22
    isopropyl myristate 1.96
    n-butyric acid 5.24
    acetyl acetate 4.53
    di(2-ethylhexyl) phthalate 4.21
    ethyl propionate 2.36
    nitromethane 15.77
    1,2-diethoxyethane 9.43
    benzonitrile 3.14
    trioctyl phosphate 2.98
    1-bromopropane 1.04
    gamma-valerolactone 48.67
    n-decanol 2.07
    triethyl phosphate 2.35
    4-methyl-2-pentanol 1.33
    propionitrile 1.37
    vinylene carbonate 8.1
    1,1,2-trichlorotrifluoroethane 19.55
    DMS 6.03
    cumene 1.17
    2-octanol 2.15
    2-hexanone 3.78
    octyl acetate 3.35
    limonene 1.41
    1,2-dimethoxyethane 23.59
    ethyl orthosilicate 2.4
    tributyl phosphate 2.14
    diacetone alcohol 7.93
    N,N-dimethylaniline 3.88
    acrylonitrile 2.37
    aniline 3.94
    1,3-propanediol 12.62
    bromobenzene 1.95
    dibromomethane 2.37
    1,1,2,2-tetrachloroethane 4.81
    2-methyl-cyclohexyl acetate 4.24
    tetrabutyl urea 3.5
    diisobutyl methanol 1.33
    2-phenylethanol 8.63
    styrene 1.46
    dioctyl adipate 4.16
    dimethyl sulfate 10.78
    ethyl butyrate 2.85
    methyl lactate 6.91
    butyl lactate 8.72
    diethyl carbonate 1.85
    propanediol butyl ether 19.11
    triethyl orthoformate 3.63
    p-tert-butyltoluene 1.38
    methyl 4-tert-butylbenzoate 11.08
    morpholine 31.73
    tert-butylamine 0.85
    n-dodecanol 1.07
    dimethoxymethane 36.78
    ethylene carbonate 6.17
    cyrene 16.51
    2-ethoxyethyl acetate 15.42
    2-ethylhexyl acetate 3.13
    1,2,4-trichlorobenzene 3.22
    4-methylpyridine 6.45
    dibutyl ether 1.88
    2,6-dimethyl-4-heptanol 1.33
    DEF 5.67
    dimethyl isosorbide 23.67
    tetrachloroethylene 5.11
    eugenol 13.0
    triacetin 10.43
    span 80 12.82
    1,4-butanediol 4.75
    1,1-dichloroethane 1.45
    2-methyl-1-pentanol 1.92
    methyl formate 10.33
    2-methyl-1-butanol 1.56
    n-decane 0.19
    butyronitrile 1.35
    3,7-dimethyl-1-octanol 2.34
    1-chlorooctane 0.88
    1-chlorotetradecane 0.22
    n-nonane 0.16
    undecane 0.11
    tert-butylcyclohexane 0.18
    cyclooctane 0.15
    cyclopentanol 3.66
    tetrahydropyran 9.38
    tert-amyl methyl ether 1.39
    2,5,8-trioxanonane 24.95
    1-hexene 0.59
    2-isopropoxyethanol 10.74
    2,2,2-trifluoroethanol 6.64
    methyl butyrate 3.09

    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