Brassicasterol

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  • Identifiers

    CAS number
    474-67-9

    Molecular formula
    C28H46O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 84.63%
    Sandalwood 56.4%
    Balsamic 42.1%
    Amber 40.09%
    Dry 36.68%
    Vetiver 35.51%
    Waxy 35.46%
    Oily 34.03%
    Herbal 33.5%
    Spicy 32.45%

     

    Flavor
    Woody 50.3%
    Wood 42.39%
    Herb 39.94%
    Herbal 36.62%
    Spice 33.04%
    Waxy 25.35%
    Fir needle 22.9%
    Terpene 22.22%
    Balsam 22.07%
    Citrus 22.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.0

    pKa est.
    7.65 (neutral)

    Molecular weight
    398.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    453°C

    Melting point expt.

    • 150 - 151 °C

    Flash point

    • 217.46 ˚C est.

  • Synonyms

    • BRASSICASTEROL
    • 474-67-9
    • Ergosta-5,22(E)-dien-3beta-ol
    • Ergosta-5,22E-dien-3beta-ol
    • 2B0KG2XFOF
    • (3beta,22E)-ergosta-5,22-dien-3-ol
    • (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    • CHEBI:3168
    • DTXSID80197124
    • 24-methyl cholest-5,22-dien-3beta-ol
    • Ergosta-5,22-dien-3-ol, (3beta,22E)-
    • (3S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol
    • RefChem:121290
    • ergosta-5,22-dien-3 beta-ol
    • DTXCID90119615
    • 24 beta-methylcholesta-5,22-dien-3 beta-ol
    • 207-486-5
    • Brassicasterin
    • Ergosta-5,22-dien-3-ol, (3b,22E)-
    • (22E)-ergosta-5,22-dien-3beta-ol
    • 5,22-Cholestadien-24beta-methyl-3beta-ol
    • 24(R)-Methylcholesta-5,22E-dien-3beta-ol
    • (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
    • UNII-2B0KG2XFOF
    • EINECS 207-486-5
    • 5,22-Ergostadienol
    • 5,22-Ergostadien-3beta-ol
    • Ergosta-5,22-dien-3b-ol
    • SCHEMBL165980
    • (22E,24R)-24-methylcholesta-5,22-dien-3beta-ol
    • orb3023824
    • BRASSICASTEROL [WHO-DD]
    • WLZ4630
    • Brassicasterol, from semisynthetic
    • MSK13002
    • LMST01030098
    • MFCD00201659
    • AKOS040760305
    • EBC-618357
    • FB19005
    • (3b,22E)-Ergosta-5,22-dien-3-ol
    • (1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
    • AS-78829
    • BP-40654
    • 24(R)-Methylcholesta-5,22E-dien-3b-ol
    • HY-113289
    • CS-0059521
    • NS00031693
    • C08813
    • E80559
    • F614442
    • (3.BETA.,22E)-ERGOSTA-5,22-DIEN-3-OL
    • 24-METHYL CHOLEST-5,22-DIEN-3.BETA.-OL
    • Q2700587
    • (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    • 474-67-9

  • Applications

    Brassicasterol (CAS 474-67-9) is a plant sterol used as a component of phytosterol blends in functional foods and nutritional supplements, and can be involved as a lipid structural component in cosmetic and personal care formulations. In the pharmaceutical and chemical synthesis arena, it may be used as an intermediate in the synthesis of steroids and related compounds. It is also employed as an analytical reference material or internal standard for sterol profiling in edible oils and food products. The compound is typically produced and studied within natural product chemistry and analytical chemistry contexts, and its use is subject to formulation needs and regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.6
    methanol 2.46
    isopropanol 12.8
    water 0.03
    ethyl acetate 31.6
    n-propanol 17.73
    acetone 22.14
    n-butanol 27.22
    acetonitrile 2.65
    DMF 12.48
    toluene 79.37
    isobutanol 15.56
    1,4-dioxane 64.81
    methyl acetate 13.13
    THF 103.55
    2-butanone 28.83
    n-pentanol 16.46
    sec-butanol 10.02
    n-hexane 4.78
    ethylene glycol 0.36
    NMP 21.85
    cyclohexane 10.0
    DMSO 6.92
    n-butyl acetate 44.27
    n-octanol 16.07
    chloroform 78.89
    n-propyl acetate 23.38
    acetic acid 5.43
    dichloromethane 40.64
    cyclohexanone 54.91
    propylene glycol 1.02
    isopropyl acetate 43.59
    DMAc 31.5
    2-ethoxyethanol 19.71
    isopentanol 29.65
    n-heptane 7.11
    ethyl formate 6.32
    1,2-dichloroethane 29.07
    n-hexanol 30.23
    2-methoxyethanol 18.41
    isobutyl acetate 29.7
    tetrachloromethane 15.99
    n-pentyl acetate 46.43
    transcutol 176.63
    n-heptanol 24.33
    ethylbenzene 29.03
    MIBK 43.62
    2-propoxyethanol 58.56
    tert-butanol 13.48
    MTBE 34.99
    2-butoxyethanol 48.5
    propionic acid 5.76
    o-xylene 37.62
    formic acid 1.1
    diethyl ether 53.96
    m-xylene 53.93
    p-xylene 28.68
    chlorobenzene 38.84
    dimethyl carbonate 9.75
    n-octane 2.06
    formamide 1.78
    cyclopentanone 45.18
    2-pentanone 40.84
    anisole 47.73
    cyclopentyl methyl ether 59.41
    gamma-butyrolactone 28.14
    1-methoxy-2-propanol 27.12
    pyridine 49.0
    3-pentanone 33.03
    furfural 24.28
    n-dodecane 1.15
    diethylene glycol 13.96
    diisopropyl ether 25.05
    tert-amyl alcohol 10.7
    acetylacetone 43.5
    n-hexadecane 1.43
    acetophenone 35.06
    methyl propionate 23.4
    isopentyl acetate 60.48
    trichloroethylene 57.68
    n-nonanol 20.65
    cyclohexanol 20.45
    benzyl alcohol 21.47
    2-ethylhexanol 26.57
    isooctanol 24.79
    dipropyl ether 50.71
    1,2-dichlorobenzene 35.78
    ethyl lactate 10.12
    propylene carbonate 18.56
    n-methylformamide 3.53
    2-pentanol 18.56
    n-pentane 6.6
    1-propoxy-2-propanol 54.39
    1-methoxy-2-propyl acetate 75.18
    2-(2-methoxypropoxy) propanol 48.74
    mesitylene 32.88
    ε-caprolactone 48.4
    p-cymene 25.35
    epichlorohydrin 44.19
    1,1,1-trichloroethane 36.21
    2-aminoethanol 1.92
    morpholine-4-carbaldehyde 40.1
    sulfolane 25.26
    2,2,4-trimethylpentane 3.76
    2-methyltetrahydrofuran 51.28
    n-hexyl acetate 46.78
    isooctane 4.32
    2-(2-butoxyethoxy)ethanol 68.66
    sec-butyl acetate 28.11
    tert-butyl acetate 54.77
    decalin 5.96
    glycerin 2.27
    diglyme 117.57
    acrylic acid 3.61
    isopropyl myristate 23.24
    n-butyric acid 21.83
    acetyl acetate 23.85
    di(2-ethylhexyl) phthalate 22.97
    ethyl propionate 24.98
    nitromethane 7.58
    1,2-diethoxyethane 71.62
    benzonitrile 17.96
    trioctyl phosphate 15.71
    1-bromopropane 31.05
    gamma-valerolactone 70.47
    n-decanol 13.91
    triethyl phosphate 23.06
    4-methyl-2-pentanol 21.27
    propionitrile 8.17
    vinylene carbonate 18.02
    1,1,2-trichlorotrifluoroethane 21.12
    DMS 25.67
    cumene 20.51
    2-octanol 14.58
    2-hexanone 27.31
    octyl acetate 24.87
    limonene 28.09
    1,2-dimethoxyethane 45.82
    ethyl orthosilicate 28.95
    tributyl phosphate 15.75
    diacetone alcohol 35.71
    N,N-dimethylaniline 35.12
    acrylonitrile 6.04
    aniline 37.48
    1,3-propanediol 8.27
    bromobenzene 50.75
    dibromomethane 35.77
    1,1,2,2-tetrachloroethane 49.95
    2-methyl-cyclohexyl acetate 42.21
    tetrabutyl urea 22.82
    diisobutyl methanol 22.21
    2-phenylethanol 39.73
    styrene 28.72
    dioctyl adipate 30.75
    dimethyl sulfate 11.84
    ethyl butyrate 40.24
    methyl lactate 8.27
    butyl lactate 29.66
    diethyl carbonate 23.93
    propanediol butyl ether 23.8
    triethyl orthoformate 44.66
    p-tert-butyltoluene 24.75
    methyl 4-tert-butylbenzoate 52.76
    morpholine 57.97
    tert-butylamine 12.36
    n-dodecanol 9.43
    dimethoxymethane 39.08
    ethylene carbonate 17.91
    cyrene 29.73
    2-ethoxyethyl acetate 66.99
    2-ethylhexyl acetate 52.29
    1,2,4-trichlorobenzene 44.19
    4-methylpyridine 52.37
    dibutyl ether 27.51
    2,6-dimethyl-4-heptanol 22.21
    DEF 30.35
    dimethyl isosorbide 77.6
    tetrachloroethylene 34.78
    eugenol 46.08
    triacetin 46.26
    span 80 38.8
    1,4-butanediol 2.61
    1,1-dichloroethane 28.95
    2-methyl-1-pentanol 19.89
    methyl formate 2.68
    2-methyl-1-butanol 22.49
    n-decane 2.96
    butyronitrile 13.78
    3,7-dimethyl-1-octanol 22.5
    1-chlorooctane 12.39
    1-chlorotetradecane 4.06
    n-nonane 2.42
    undecane 1.72
    tert-butylcyclohexane 5.32
    cyclooctane 4.98
    cyclopentanol 11.77
    tetrahydropyran 78.65
    tert-amyl methyl ether 25.39
    2,5,8-trioxanonane 73.37
    1-hexene 13.24
    2-isopropoxyethanol 22.27
    2,2,2-trifluoroethanol 2.82
    methyl butyrate 23.91

    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