beta-Sitosterol behenate

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  • Identifiers

    CAS number
    22554-56-9

    Molecular formula
    C51H92O2

    SMILES
    CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Waxy 69.67%
    Woody 49.36%
    Fatty 45.21%
    Oily 41.03%
    Balsamic 32.21%
    Sandalwood 31.28%
    Amber 26.25%
    Odorless 24.36%
    Animal 22.1%
    Dry 20.58%

     

    Flavor
    Waxy 35.85%
    Mild 29.53%
    Bland 28.29%
    Faint 24.03%
    Slightly waxy 22.02%
    Fatty 22.01%
    Oily 21.63%
    Delicate 21.21%
    Odorless 20.62%
    Diterpene 20.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    20.5

    pKa est.
    -1724.47 (strong acid)

    Molecular weight
    737.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    656°C

    Flash point

    • -9502.08 ˚C est.

  • Synonyms

    • beta-Sitosterol behenate
    • SE 29:1/22:0
    • b-Sitosterol behenate
    • SCHEMBL29934793
    • 22554-56-9
    • 22554-56-9

  • Applications

    beta-Sitosterol behenate (CAS 22554-56-9) is a wax ester of beta-sitosterol and behenic acid that is commonly used as an emollient and thickening or rheology-modifying agent in cosmetics and personal care formulations; it also serves as a wax component in coatings and inks, helping to improve slip and surface gloss in these systems; in plastics and polymers, the ester may function as a processing aid, lubricant, or texture modifier; it is used in household products in the form of wax or wax additives to enhance lubricity, stability, and surface properties; and it can be regarded as a wax-like ingredient for industrial manufacturing processes, providing waxy characteristics and softening effects in formulation development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.87
    methanol 5.52
    isopropanol 11.5
    water 0.06
    ethyl acetate 81.83
    n-propanol 24.18
    acetone 37.66
    n-butanol 29.8
    acetonitrile 9.72
    DMF 45.27
    toluene 104.26
    isobutanol 21.48
    1,4-dioxane 83.25
    methyl acetate 42.89
    THF 189.83
    2-butanone 74.17
    n-pentanol 27.46
    sec-butanol 20.64
    n-hexane 13.72
    ethylene glycol 0.79
    NMP 188.45
    cyclohexane 26.1
    DMSO 24.36
    n-butyl acetate 96.48
    n-octanol 21.76
    chloroform 242.43
    n-propyl acetate 71.34
    acetic acid 22.83
    dichloromethane 200.75
    cyclohexanone 191.62
    propylene glycol 2.19
    isopropyl acetate 82.89
    DMAc 137.56
    2-ethoxyethanol 36.06
    isopentanol 29.79
    n-heptane 12.43
    ethyl formate 24.92
    1,2-dichloroethane 106.83
    n-hexanol 33.19
    2-methoxyethanol 26.23
    isobutyl acetate 62.78
    tetrachloromethane 57.52
    n-pentyl acetate 119.12
    transcutol 142.1
    n-heptanol 31.11
    ethylbenzene 56.53
    MIBK 67.97
    2-propoxyethanol 68.76
    tert-butanol 12.35
    MTBE 43.3
    2-butoxyethanol 71.41
    propionic acid 25.46
    o-xylene 68.74
    formic acid 4.95
    diethyl ether 66.3
    m-xylene 68.26
    p-xylene 59.53
    chlorobenzene 128.88
    dimethyl carbonate 33.24
    n-octane 4.15
    formamide 7.31
    cyclopentanone 179.3
    2-pentanone 83.75
    anisole 81.09
    cyclopentyl methyl ether 151.44
    gamma-butyrolactone 166.54
    1-methoxy-2-propanol 36.47
    pyridine 120.05
    3-pentanone 91.38
    furfural 102.49
    n-dodecane 2.18
    diethylene glycol 15.49
    diisopropyl ether 29.97
    tert-amyl alcohol 20.99
    acetylacetone 88.46
    n-hexadecane 2.69
    acetophenone 88.17
    methyl propionate 73.95
    isopentyl acetate 103.11
    trichloroethylene 226.08
    n-nonanol 27.27
    cyclohexanol 49.37
    benzyl alcohol 43.99
    2-ethylhexanol 36.76
    isooctanol 31.28
    dipropyl ether 70.92
    1,2-dichlorobenzene 127.07
    ethyl lactate 31.32
    propylene carbonate 98.09
    n-methylformamide 17.8
    2-pentanol 24.95
    n-pentane 12.5
    1-propoxy-2-propanol 65.37
    1-methoxy-2-propyl acetate 121.7
    2-(2-methoxypropoxy) propanol 64.29
    mesitylene 41.81
    ε-caprolactone 211.85
    p-cymene 39.56
    epichlorohydrin 166.5
    1,1,1-trichloroethane 131.09
    2-aminoethanol 4.27
    morpholine-4-carbaldehyde 119.94
    sulfolane 174.94
    2,2,4-trimethylpentane 8.34
    2-methyltetrahydrofuran 164.16
    n-hexyl acetate 104.2
    isooctane 5.09
    2-(2-butoxyethoxy)ethanol 71.53
    sec-butyl acetate 72.51
    tert-butyl acetate 88.2
    decalin 15.26
    glycerin 4.22
    diglyme 151.56
    acrylic acid 17.86
    isopropyl myristate 38.66
    n-butyric acid 65.4
    acetyl acetate 63.43
    di(2-ethylhexyl) phthalate 42.3
    ethyl propionate 78.91
    nitromethane 36.18
    1,2-diethoxyethane 85.83
    benzonitrile 43.02
    trioctyl phosphate 28.13
    1-bromopropane 94.25
    gamma-valerolactone 225.84
    n-decanol 16.68
    triethyl phosphate 56.79
    4-methyl-2-pentanol 20.96
    propionitrile 22.06
    vinylene carbonate 88.16
    1,1,2-trichlorotrifluoroethane 80.18
    DMS 70.96
    cumene 36.89
    2-octanol 21.16
    2-hexanone 74.06
    octyl acetate 46.82
    limonene 52.05
    1,2-dimethoxyethane 66.34
    ethyl orthosilicate 61.89
    tributyl phosphate 34.29
    diacetone alcohol 56.1
    N,N-dimethylaniline 61.11
    acrylonitrile 18.16
    aniline 67.01
    1,3-propanediol 11.73
    bromobenzene 164.09
    dibromomethane 147.06
    1,1,2,2-tetrachloroethane 191.54
    2-methyl-cyclohexyl acetate 90.89
    tetrabutyl urea 47.27
    diisobutyl methanol 24.22
    2-phenylethanol 54.66
    styrene 60.05
    dioctyl adipate 62.31
    dimethyl sulfate 60.82
    ethyl butyrate 92.43
    methyl lactate 24.82
    butyl lactate 70.0
    diethyl carbonate 55.44
    propanediol butyl ether 30.42
    triethyl orthoformate 88.32
    p-tert-butyltoluene 35.79
    methyl 4-tert-butylbenzoate 105.29
    morpholine 101.47
    tert-butylamine 11.32
    n-dodecanol 10.89
    dimethoxymethane 57.46
    ethylene carbonate 86.51
    cyrene 75.06
    2-ethoxyethyl acetate 143.0
    2-ethylhexyl acetate 102.46
    1,2,4-trichlorobenzene 156.46
    4-methylpyridine 123.88
    dibutyl ether 44.03
    2,6-dimethyl-4-heptanol 24.22
    DEF 105.14
    dimethyl isosorbide 141.75
    tetrachloroethylene 128.84
    eugenol 75.76
    triacetin 114.08
    span 80 59.73
    1,4-butanediol 5.13
    1,1-dichloroethane 99.5
    2-methyl-1-pentanol 33.4
    methyl formate 13.45
    2-methyl-1-butanol 33.71
    n-decane 5.6
    butyronitrile 28.17
    3,7-dimethyl-1-octanol 25.74
    1-chlorooctane 25.95
    1-chlorotetradecane 7.85
    n-nonane 4.7
    undecane 3.22
    tert-butylcyclohexane 10.87
    cyclooctane 12.14
    cyclopentanol 41.86
    tetrahydropyran 148.73
    tert-amyl methyl ether 54.43
    2,5,8-trioxanonane 88.81
    1-hexene 36.65
    2-isopropoxyethanol 36.33
    2,2,2-trifluoroethanol 15.94
    methyl butyrate 87.66

    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