Cafestol palmitate

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  • Identifiers

    CAS number
    81760-46-5

    Molecular formula
    C36H58O4

    SMILES
    CCCCCCCCCCCCCCCC(=O)OC[C@]1(C[C@@]23CC[C@@H]4C5=C(CC[C@]4([C@@H]2CC[C@@H]1C3)C)OC=C5)O

    Safety labels

  • Odor profile

    Fragrance
    Waxy 55.77%
    Woody 37.84%
    Fatty 36.58%
    Floral 33.62%
    Balsamic 33.54%
    Oily 33.1%
    Animal 29.04%
    Amber 28.97%
    Sandalwood 27.95%
    Odorless 25.93%

     

    Flavor
    Waxy 42.69%
    Fatty 39.27%
    Mild 33.03%
    Oily 32.68%
    Bland 26.56%
    Creamy 23.39%
    Slightly waxy 22.95%
    Fruity 22.41%
    Bay oil 22.0%
    Beer 22.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    11.2

    pKa est.
    -21.84 (strong acid)

    Molecular weight
    554.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    742°C

    Flash point

    • 56.57 ˚C est.

  • Synonyms

    • Cafestol palmitate
    • 81760-46-5
    • P8W9M3T86Y
    • [(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methyl hexadecanoate
    • Hexadecanoic acid, (3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-5a,8-methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-yl)methyl ester, (3bS-(3balpha,5abeta,7beta,8beta,10aalpha,10bbeta))-
    • ((1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo(14.2.1.01,13.04,12.05,9)nonadeca-5(9),6-dien-17-yl)methyl hexadecanoate
    • RefChem:122658
    • UNII-P8W9M3T86Y
    • CCRIS 5878
    • Cafesterol palmitate
    • orb2943091
    • SCHEMBL31049638
    • HY-138164
    • Q27286386
    • HEXADECANOIC ACID, ((3BS,5AS,7R,8R,10AR,10BS)-3B,4,5,6,7,8,9,10,10A,10B,11,12-DODECAHYDRO-7-HYDROXY-10B-METHYL-5A,8-METHANO-5AH-CYCLOHEPTA(5,6)NAPHTHO(2,1-B)FURAN-7-YL)METHYL ESTER
    • HEXADECANOIC ACID, (3B,4,5,6,7,8,9,10,10A,10B,11,12-DODECAHYDRO-7-HYDROXY-10B-METHYL-5A,8-METHANO-5AH-CYCLOHEPTA(5,6)NAPHTHO(2,1-B)FURAN-7-YL)METHYL ESTER, (3BS-(3B.ALPHA.,5A.BETA.,7.BETA.,8.BETA.,10A.ALPHA.,10B.BETA.))-
    • 81760-46-5

  • Applications

    Cafestol palmitate (CAS 81760-46-5) is a lipophilic diterpene ester derived from coffee oil. In industry it is primarily encountered as a component of lipid-based formulations and as a research reference material for coffee oil constituents. Potential applications include use as an emollient or conditioning lipid in cosmetics and personal care products, evaluation as a fragrance-related or odor-associated component in perfumery or aroma studies, and use as a reference compound or intermediate in analytical methods and lipid chemistry research; it may also be explored as a low-volatility lipophilic intermediate in polymer or coatings formulations, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.26
    methanol 12.85
    isopropanol 10.07
    water 0.12
    ethyl acetate 55.4
    n-propanol 21.91
    acetone 41.0
    n-butanol 24.7
    acetonitrile 12.13
    DMF 60.1
    toluene 71.03
    isobutanol 15.68
    1,4-dioxane 70.17
    methyl acetate 40.77
    THF 201.5
    2-butanone 65.38
    n-pentanol 18.72
    sec-butanol 12.24
    n-hexane 1.58
    ethylene glycol 1.83
    NMP 171.8
    cyclohexane 4.63
    DMSO 37.07
    n-butyl acetate 44.31
    n-octanol 11.05
    chloroform 300.66
    n-propyl acetate 39.24
    acetic acid 33.21
    dichloromethane 243.69
    cyclohexanone 164.79
    propylene glycol 3.07
    isopropyl acetate 45.89
    DMAc 144.22
    2-ethoxyethanol 33.8
    isopentanol 20.94
    n-heptane 1.65
    ethyl formate 30.74
    1,2-dichloroethane 105.01
    n-hexanol 17.69
    2-methoxyethanol 37.17
    isobutyl acetate 31.33
    tetrachloromethane 37.16
    n-pentyl acetate 62.73
    transcutol 98.06
    n-heptanol 16.16
    ethylbenzene 22.87
    MIBK 40.59
    2-propoxyethanol 54.44
    tert-butanol 8.48
    MTBE 17.35
    2-butoxyethanol 50.7
    propionic acid 28.92
    o-xylene 33.1
    formic acid 11.34
    diethyl ether 28.55
    m-xylene 33.97
    p-xylene 25.3
    chlorobenzene 109.47
    dimethyl carbonate 38.95
    n-octane 0.69
    formamide 16.44
    cyclopentanone 180.76
    2-pentanone 64.2
    anisole 48.2
    cyclopentyl methyl ether 80.89
    gamma-butyrolactone 187.7
    1-methoxy-2-propanol 35.92
    pyridine 123.59
    3-pentanone 60.86
    furfural 133.37
    n-dodecane 0.54
    diethylene glycol 20.54
    diisopropyl ether 8.15
    tert-amyl alcohol 10.2
    acetylacetone 76.11
    n-hexadecane 0.69
    acetophenone 62.59
    methyl propionate 61.15
    isopentyl acetate 48.23
    trichloroethylene 284.58
    n-nonanol 13.5
    cyclohexanol 32.25
    benzyl alcohol 38.99
    2-ethylhexanol 14.0
    isooctanol 14.4
    dipropyl ether 20.18
    1,2-dichlorobenzene 96.82
    ethyl lactate 23.8
    propylene carbonate 94.37
    n-methylformamide 32.78
    2-pentanol 13.89
    n-pentane 1.82
    1-propoxy-2-propanol 37.68
    1-methoxy-2-propyl acetate 70.7
    2-(2-methoxypropoxy) propanol 38.33
    mesitylene 15.81
    ε-caprolactone 159.53
    p-cymene 13.12
    epichlorohydrin 198.33
    1,1,1-trichloroethane 92.8
    2-aminoethanol 6.46
    morpholine-4-carbaldehyde 123.66
    sulfolane 180.94
    2,2,4-trimethylpentane 1.4
    2-methyltetrahydrofuran 95.12
    n-hexyl acetate 54.92
    isooctane 0.88
    2-(2-butoxyethoxy)ethanol 49.44
    sec-butyl acetate 33.96
    tert-butyl acetate 44.27
    decalin 2.8
    glycerin 7.82
    diglyme 101.7
    acrylic acid 27.26
    isopropyl myristate 16.96
    n-butyric acid 66.98
    acetyl acetate 48.39
    di(2-ethylhexyl) phthalate 25.69
    ethyl propionate 41.91
    nitromethane 56.0
    1,2-diethoxyethane 37.3
    benzonitrile 42.53
    trioctyl phosphate 16.28
    1-bromopropane 52.6
    gamma-valerolactone 262.65
    n-decanol 8.16
    triethyl phosphate 26.05
    4-methyl-2-pentanol 10.23
    propionitrile 23.08
    vinylene carbonate 106.93
    1,1,2-trichlorotrifluoroethane 110.44
    DMS 48.51
    cumene 12.95
    2-octanol 9.81
    2-hexanone 41.17
    octyl acetate 24.0
    limonene 16.06
    1,2-dimethoxyethane 54.55
    ethyl orthosilicate 26.03
    tributyl phosphate 19.46
    diacetone alcohol 40.49
    N,N-dimethylaniline 28.46
    acrylonitrile 28.49
    aniline 60.42
    1,3-propanediol 16.17
    bromobenzene 125.13
    dibromomethane 135.53
    1,1,2,2-tetrachloroethane 191.75
    2-methyl-cyclohexyl acetate 40.43
    tetrabutyl urea 25.53
    diisobutyl methanol 7.84
    2-phenylethanol 38.2
    styrene 29.04
    dioctyl adipate 31.34
    dimethyl sulfate 73.96
    ethyl butyrate 40.62
    methyl lactate 30.48
    butyl lactate 46.13
    diethyl carbonate 26.79
    propanediol butyl ether 23.44
    triethyl orthoformate 37.06
    p-tert-butyltoluene 11.4
    methyl 4-tert-butylbenzoate 62.52
    morpholine 86.46
    tert-butylamine 5.18
    n-dodecanol 5.11
    dimethoxymethane 67.01
    ethylene carbonate 90.2
    cyrene 56.6
    2-ethoxyethyl acetate 93.59
    2-ethylhexyl acetate 42.33
    1,2,4-trichlorobenzene 120.65
    4-methylpyridine 110.06
    dibutyl ether 14.85
    2,6-dimethyl-4-heptanol 7.84
    DEF 74.51
    dimethyl isosorbide 84.83
    tetrachloroethylene 130.26
    eugenol 54.41
    triacetin 68.53
    span 80 35.26
    1,4-butanediol 6.58
    1,1-dichloroethane 85.31
    2-methyl-1-pentanol 17.39
    methyl formate 25.5
    2-methyl-1-butanol 21.46
    n-decane 1.31
    butyronitrile 25.17
    3,7-dimethyl-1-octanol 11.3
    1-chlorooctane 8.6
    1-chlorotetradecane 2.57
    n-nonane 1.01
    undecane 0.78
    tert-butylcyclohexane 1.8
    cyclooctane 1.87
    cyclopentanol 31.99
    tetrahydropyran 89.91
    tert-amyl methyl ether 18.4
    2,5,8-trioxanonane 61.13
    1-hexene 8.12
    2-isopropoxyethanol 26.31
    2,2,2-trifluoroethanol 24.22
    methyl butyrate 54.39

    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