Cholestan-3-Ol, isooctadecanoate, (3beta,5alpha)-

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  • Identifiers

    CAS number
    87677-90-5

    Molecular formula
    C45H82O2

    SMILES
    C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCCCCCC(C)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Waxy 67.9%
    Woody 56.15%
    Oily 40.48%
    Fatty 39.44%
    Balsamic 36.7%
    Sandalwood 34.95%
    Amber 30.18%
    Floral 26.06%
    Green 25.17%
    Dry 23.98%

     

    Flavor
    Waxy 33.83%
    Mild 28.84%
    Bland 26.63%
    Faint 22.66%
    Oily 22.28%
    Slightly waxy 21.93%
    Delicate 21.28%
    Fatty 21.1%
    Bay oil 20.35%
    Diterpene 20.33%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    18.1

    pKa est.
    -42.61 (strong acid)

    Molecular weight
    655.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    612°C

    Flash point

    • -60.8 ˚C est.

  • Synonyms

    • DTXSID201021491
    • Cholestan-3-Ol, isooctadecanoate, (3beta,5alpha)-
    • 87677-90-5
    • 87677-90-5

  • Applications

    Cholestan-3-Ol, isooctadecanoate, (3beta,5alpha)- (CAS 87677-90-5) is commonly used in cosmetics and personal care as an emollient and texture-enhancing lipid for creams, lotions, and lip products; it also serves as a lipid-based excipient or carrier in topical pharmaceutical formulations; with its wax-like, lubricating character, it may be used as a wax-like additive in coatings, inks, and polymer formulations to adjust gloss and slip; additionally, it is employed as a lipid reference material in analytical lipid studies and method development (GC/LC).

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.05
    methanol 9.68
    isopropanol 17.58
    water 0.13
    ethyl acetate 101.28
    n-propanol 36.97
    acetone 59.12
    n-butanol 41.68
    acetonitrile 15.22
    DMF 63.83
    toluene 116.87
    isobutanol 31.12
    1,4-dioxane 111.67
    methyl acetate 54.97
    THF 295.03
    2-butanone 95.52
    n-pentanol 37.21
    sec-butanol 27.05
    n-hexane 11.98
    ethylene glycol 1.32
    NMP 217.95
    cyclohexane 23.92
    DMSO 36.83
    n-butyl acetate 118.63
    n-octanol 31.07
    chloroform 295.05
    n-propyl acetate 89.8
    acetic acid 35.31
    dichloromethane 243.44
    cyclohexanone 232.75
    propylene glycol 3.58
    isopropyl acetate 109.58
    DMAc 162.23
    2-ethoxyethanol 51.87
    isopentanol 41.24
    n-heptane 11.83
    ethyl formate 36.84
    1,2-dichloroethane 132.54
    n-hexanol 42.45
    2-methoxyethanol 41.56
    isobutyl acetate 85.9
    tetrachloromethane 65.46
    n-pentyl acetate 152.87
    transcutol 213.4
    n-heptanol 42.45
    ethylbenzene 58.84
    MIBK 93.56
    2-propoxyethanol 95.09
    tert-butanol 18.19
    MTBE 53.2
    2-butoxyethanol 100.95
    propionic acid 35.23
    o-xylene 71.67
    formic acid 7.94
    diethyl ether 76.79
    m-xylene 76.06
    p-xylene 65.56
    chlorobenzene 160.66
    dimethyl carbonate 43.36
    n-octane 4.22
    formamide 11.56
    cyclopentanone 241.95
    2-pentanone 108.46
    anisole 96.68
    cyclopentyl methyl ether 179.74
    gamma-butyrolactone 231.29
    1-methoxy-2-propanol 56.51
    pyridine 154.71
    3-pentanone 105.1
    furfural 149.46
    n-dodecane 2.36
    diethylene glycol 23.75
    diisopropyl ether 34.56
    tert-amyl alcohol 26.53
    acetylacetone 127.46
    n-hexadecane 2.91
    acetophenone 106.76
    methyl propionate 90.56
    isopentyl acetate 131.37
    trichloroethylene 266.31
    n-nonanol 37.09
    cyclohexanol 59.81
    benzyl alcohol 59.21
    2-ethylhexanol 44.24
    isooctanol 42.44
    dipropyl ether 81.06
    1,2-dichlorobenzene 149.01
    ethyl lactate 42.95
    propylene carbonate 137.75
    n-methylformamide 27.91
    2-pentanol 31.05
    n-pentane 11.43
    1-propoxy-2-propanol 88.18
    1-methoxy-2-propyl acetate 156.14
    2-(2-methoxypropoxy) propanol 84.53
    mesitylene 46.78
    ε-caprolactone 255.91
    p-cymene 44.6
    epichlorohydrin 230.37
    1,1,1-trichloroethane 158.65
    2-aminoethanol 7.05
    morpholine-4-carbaldehyde 159.51
    sulfolane 237.98
    2,2,4-trimethylpentane 7.97
    2-methyltetrahydrofuran 209.17
    n-hexyl acetate 135.3
    isooctane 5.34
    2-(2-butoxyethoxy)ethanol 101.85
    sec-butyl acetate 89.36
    tert-butyl acetate 121.13
    decalin 14.1
    glycerin 6.91
    diglyme 209.78
    acrylic acid 25.9
    isopropyl myristate 48.74
    n-butyric acid 89.46
    acetyl acetate 84.73
    di(2-ethylhexyl) phthalate 55.02
    ethyl propionate 94.52
    nitromethane 56.45
    1,2-diethoxyethane 106.65
    benzonitrile 60.86
    trioctyl phosphate 37.02
    1-bromopropane 103.94
    gamma-valerolactone 321.14
    n-decanol 22.67
    triethyl phosphate 65.42
    4-methyl-2-pentanol 27.65
    propionitrile 29.72
    vinylene carbonate 120.35
    1,1,2-trichlorotrifluoroethane 115.78
    DMS 84.39
    cumene 39.9
    2-octanol 28.34
    2-hexanone 92.48
    octyl acetate 60.04
    limonene 57.39
    1,2-dimethoxyethane 89.92
    ethyl orthosilicate 69.78
    tributyl phosphate 42.27
    diacetone alcohol 81.59
    N,N-dimethylaniline 67.16
    acrylonitrile 25.65
    aniline 80.83
    1,3-propanediol 18.71
    bromobenzene 194.14
    dibromomethane 173.7
    1,1,2,2-tetrachloroethane 223.04
    2-methyl-cyclohexyl acetate 110.7
    tetrabutyl urea 57.96
    diisobutyl methanol 29.27
    2-phenylethanol 71.72
    styrene 65.53
    dioctyl adipate 78.29
    dimethyl sulfate 77.57
    ethyl butyrate 114.31
    methyl lactate 35.25
    butyl lactate 95.48
    diethyl carbonate 67.79
    propanediol butyl ether 48.79
    triethyl orthoformate 105.81
    p-tert-butyltoluene 41.51
    methyl 4-tert-butylbenzoate 131.97
    morpholine 136.75
    tert-butylamine 14.77
    n-dodecanol 14.6
    dimethoxymethane 81.82
    ethylene carbonate 113.97
    cyrene 94.72
    2-ethoxyethyl acetate 184.65
    2-ethylhexyl acetate 124.63
    1,2,4-trichlorobenzene 185.0
    4-methylpyridine 157.18
    dibutyl ether 53.77
    2,6-dimethyl-4-heptanol 29.27
    DEF 122.98
    dimethyl isosorbide 182.33
    tetrachloroethylene 147.77
    eugenol 96.94
    triacetin 149.19
    span 80 79.89
    1,4-butanediol 8.03
    1,1-dichloroethane 120.39
    2-methyl-1-pentanol 40.17
    methyl formate 21.35
    2-methyl-1-butanol 44.43
    n-decane 6.18
    butyronitrile 39.2
    3,7-dimethyl-1-octanol 35.19
    1-chlorooctane 31.39
    1-chlorotetradecane 9.06
    n-nonane 5.14
    undecane 3.53
    tert-butylcyclohexane 10.72
    cyclooctane 10.31
    cyclopentanol 55.83
    tetrahydropyran 183.23
    tert-amyl methyl ether 61.89
    2,5,8-trioxanonane 119.11
    1-hexene 37.65
    2-isopropoxyethanol 50.34
    2,2,2-trifluoroethanol 24.04
    methyl butyrate 109.98

    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