(3beta)-Cholest-5-en-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate

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  • Identifiers

    CAS number
    164453-91-2

    Molecular formula
    C37H54O4

    SMILES
    C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 64.47%
    Balsamic 46.51%
    Sandalwood 38.46%
    Amber 38.34%
    Dry 31.39%
    Spicy 31.18%
    Powdery 30.17%
    Musk 26.96%
    Animal 25.81%
    Vetiver 25.72%

     

    Flavor
    Woody 46.79%
    Herbal 36.97%
    Bitter 26.44%
    Spice 25.09%
    Wood 24.86%
    Balsam 24.8%
    Warm 22.08%
    Herb 21.1%
    Sandalwood 20.36%
    Cedarleaf 20.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    10.8

    pKa est.
    8.61 (weak base)

    Molecular weight
    562.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    722°C

    Flash point

    • 267.34 ˚C est.

  • Synonyms

    • 164453-91-2
    • RefChem:207906
    • (3beta)-Cholest-5-en-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate
    • cholesterol ferulate
    • CHEMBL3800570
    • DTXSID701155576
    • Cholest-5-en-3beta-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
    • (3I(2))-Cholest-5-en-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate
    • 164453-91-2

  • Applications

    (3beta)-Cholest-5-en-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate; CAS number: 164453-91-2, is a lipophilic, cholesterol-derived ester used in several industrial applications, including as an emollient and to enhance texture in cosmetics and personal care; it can serve as a fragrance fixative in perfumery; the cinnamate moiety may provide UV-absorbing potential, useful in coatings and skincare formulations for photostability; it can function as a polymer/plastics additive to improve compatibility, gloss, and lubricity in polymer systems; it may be employed as an intermediate or building block in pharmaceutical research and the synthesis of steroid-like esters; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.25
    methanol 3.16
    isopropanol 2.68
    water 0.01
    ethyl acetate 3.31
    n-propanol 5.71
    acetone 5.97
    n-butanol 5.42
    acetonitrile 1.33
    DMF 6.74
    toluene 6.94
    isobutanol 3.46
    1,4-dioxane 11.4
    methyl acetate 3.15
    THF 25.14
    2-butanone 7.98
    n-pentanol 5.98
    sec-butanol 2.68
    n-hexane 0.34
    ethylene glycol 0.25
    NMP 12.53
    cyclohexane 0.53
    DMSO 6.39
    n-butyl acetate 5.11
    n-octanol 3.05
    chloroform 28.6
    n-propyl acetate 4.45
    acetic acid 4.72
    dichloromethane 18.18
    cyclohexanone 17.14
    propylene glycol 0.73
    isopropyl acetate 3.9
    DMAc 16.62
    2-ethoxyethanol 9.82
    isopentanol 4.3
    n-heptane 0.39
    ethyl formate 2.67
    1,2-dichloroethane 8.39
    n-hexanol 5.25
    2-methoxyethanol 8.71
    isobutyl acetate 4.61
    tetrachloromethane 3.74
    n-pentyl acetate 8.63
    transcutol 25.63
    n-heptanol 4.81
    ethylbenzene 3.33
    MIBK 5.89
    2-propoxyethanol 17.42
    tert-butanol 2.27
    MTBE 3.45
    2-butoxyethanol 14.11
    propionic acid 2.93
    o-xylene 3.6
    formic acid 1.33
    diethyl ether 4.16
    m-xylene 4.39
    p-xylene 3.76
    chlorobenzene 7.74
    dimethyl carbonate 2.62
    n-octane 0.17
    formamide 1.76
    cyclopentanone 15.07
    2-pentanone 6.46
    anisole 7.89
    cyclopentyl methyl ether 7.58
    gamma-butyrolactone 11.15
    1-methoxy-2-propanol 8.5
    pyridine 13.82
    3-pentanone 5.74
    furfural 10.6
    n-dodecane 0.12
    diethylene glycol 5.01
    diisopropyl ether 1.4
    tert-amyl alcohol 2.38
    acetylacetone 7.61
    n-hexadecane 0.14
    acetophenone 8.3
    methyl propionate 3.88
    isopentyl acetate 6.85
    trichloroethylene 21.25
    n-nonanol 3.9
    cyclohexanol 3.98
    benzyl alcohol 7.09
    2-ethylhexanol 3.33
    isooctanol 4.01
    dipropyl ether 4.32
    1,2-dichlorobenzene 7.04
    ethyl lactate 3.0
    propylene carbonate 5.1
    n-methylformamide 3.14
    2-pentanol 2.42
    n-pentane 0.3
    1-propoxy-2-propanol 11.13
    1-methoxy-2-propyl acetate 9.84
    2-(2-methoxypropoxy) propanol 10.74
    mesitylene 2.28
    ε-caprolactone 13.42
    p-cymene 2.33
    epichlorohydrin 16.57
    1,1,1-trichloroethane 7.32
    2-aminoethanol 1.39
    morpholine-4-carbaldehyde 14.4
    sulfolane 14.41
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 8.3
    n-hexyl acetate 8.41
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 14.0
    sec-butyl acetate 3.74
    tert-butyl acetate 5.69
    decalin 0.45
    glycerin 1.5
    diglyme 23.08
    acrylic acid 2.62
    isopropyl myristate 3.01
    n-butyric acid 6.4
    acetyl acetate 3.58
    di(2-ethylhexyl) phthalate 4.96
    ethyl propionate 3.53
    nitromethane 5.35
    1,2-diethoxyethane 8.57
    benzonitrile 4.77
    trioctyl phosphate 3.17
    1-bromopropane 5.19
    gamma-valerolactone 26.8
    n-decanol 2.32
    triethyl phosphate 3.32
    4-methyl-2-pentanol 2.12
    propionitrile 2.58
    vinylene carbonate 6.33
    1,1,2-trichlorotrifluoroethane 12.88
    DMS 4.95
    cumene 2.43
    2-octanol 2.4
    2-hexanone 7.3
    octyl acetate 4.18
    limonene 2.56
    1,2-dimethoxyethane 14.25
    ethyl orthosilicate 4.1
    tributyl phosphate 3.15
    diacetone alcohol 6.9
    N,N-dimethylaniline 5.69
    acrylonitrile 2.72
    aniline 6.09
    1,3-propanediol 3.65
    bromobenzene 8.52
    dibromomethane 12.04
    1,1,2,2-tetrachloroethane 16.78
    2-methyl-cyclohexyl acetate 7.18
    tetrabutyl urea 4.83
    diisobutyl methanol 1.91
    2-phenylethanol 8.66
    styrene 3.49
    dioctyl adipate 5.77
    dimethyl sulfate 4.64
    ethyl butyrate 4.83
    methyl lactate 2.91
    butyl lactate 7.37
    diethyl carbonate 2.92
    propanediol butyl ether 7.31
    triethyl orthoformate 5.73
    p-tert-butyltoluene 2.2
    methyl 4-tert-butylbenzoate 10.53
    morpholine 14.27
    tert-butylamine 1.22
    n-dodecanol 1.38
    dimethoxymethane 10.08
    ethylene carbonate 5.28
    cyrene 10.91
    2-ethoxyethyl acetate 13.05
    2-ethylhexyl acetate 5.88
    1,2,4-trichlorobenzene 9.44
    4-methylpyridine 10.67
    dibutyl ether 2.92
    2,6-dimethyl-4-heptanol 1.91
    DEF 6.58
    dimethyl isosorbide 15.93
    tetrachloroethylene 12.34
    eugenol 11.15
    triacetin 9.4
    span 80 9.16
    1,4-butanediol 1.7
    1,1-dichloroethane 6.61
    2-methyl-1-pentanol 4.99
    methyl formate 2.19
    2-methyl-1-butanol 4.02
    n-decane 0.29
    butyronitrile 3.04
    3,7-dimethyl-1-octanol 2.91
    1-chlorooctane 1.59
    1-chlorotetradecane 0.49
    n-nonane 0.22
    undecane 0.17
    tert-butylcyclohexane 0.37
    cyclooctane 0.25
    cyclopentanol 3.41
    tetrahydropyran 10.6
    tert-amyl methyl ether 3.01
    2,5,8-trioxanonane 14.47
    1-hexene 1.51
    2-isopropoxyethanol 7.68
    2,2,2-trifluoroethanol 1.98
    methyl butyrate 4.82

    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