Kahweol palmitate

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  • Identifiers

    CAS number
    81760-45-4

    Molecular formula
    C36H56O4

    SMILES
    CCCCCCCCCCCCCCCC(=O)OCC1(CC23CC[C@@H]4C5=C(C=CC4(C2CCC1C3)C)OC=C5)O

    Safety labels

  • Odor profile

    Fragrance
    Waxy 50.12%
    Woody 35.62%
    Floral 35.59%
    Fatty 34.89%
    Balsamic 33.03%
    Oily 32.87%
    Animal 27.1%
    Amber 26.31%
    Sandalwood 25.92%
    Fresh 25.42%

     

    Flavor
    Waxy 36.91%
    Fatty 32.5%
    Mild 28.83%
    Oily 28.12%
    Bland 25.98%
    Slightly waxy 22.07%
    Cedarleaf 21.35%
    Odorless 21.18%
    Bay oil 21.0%
    Sandalwood 20.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    11.3

    pKa est.
    -22.38 (strong acid)

    Molecular weight
    552.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    754°C

    Flash point

    • 63.45 ˚C est.

  • Synonyms

    • Kahweol palmitate
    • 81760-45-4
    • Hexadecanoic acid, (3b,4,5,6,7,8,9,10,10a,10b-decahydro-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))-
    • RefChem:150840
    • [(4S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl]methyl hexadecanoate
    • CCRIS 2589
    • DTXSID701002185
    • (7-Hydroxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b-decahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl)methyl hexadecanoate
    • [(3bS)-7-hydroxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b-decahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl]methyl hexadecanoate
    • 81760-45-4

  • Applications

    Kahweol palmitate (CAS 81760-45-4) is the palmitate ester of kahweol, a coffee-derived diterpene; in industrial practice it is mainly handled as a specialty chemical used as an intermediate for synthesizing natural product derivatives related to diterpenes; in cosmetics and personal care it may be studied as a lipophilic ingredient or active component for formulation research, with safety assessment and regulatory compliance; in scientific research it is often used as a chemical probe or synthetic intermediate to explore the biological activity and mechanisms of kahweol-derived esters; in coffee oil analysis it can serve as a marker or reference component for quality assessment of coffee-derived oils and fragrance-related constituents; applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.48
    methanol 6.28
    isopropanol 6.96
    water 0.04
    ethyl acetate 43.11
    n-propanol 15.46
    acetone 25.7
    n-butanol 19.45
    acetonitrile 6.87
    DMF 36.44
    toluene 68.52
    isobutanol 12.05
    1,4-dioxane 50.85
    methyl acetate 29.03
    THF 137.47
    2-butanone 50.9
    n-pentanol 15.81
    sec-butanol 10.97
    n-hexane 2.36
    ethylene glycol 0.89
    NMP 131.3
    cyclohexane 5.81
    DMSO 22.56
    n-butyl acetate 37.8
    n-octanol 10.5
    chloroform 226.52
    n-propyl acetate 32.07
    acetic acid 19.06
    dichloromethane 172.76
    cyclohexanone 132.9
    propylene glycol 1.94
    isopropyl acetate 36.94
    DMAc 107.19
    2-ethoxyethanol 22.53
    isopentanol 17.92
    n-heptane 2.21
    ethyl formate 19.08
    1,2-dichloroethane 76.81
    n-hexanol 16.52
    2-methoxyethanol 22.71
    isobutyl acetate 26.22
    tetrachloromethane 30.36
    n-pentyl acetate 53.7
    transcutol 72.5
    n-heptanol 14.45
    ethylbenzene 24.65
    MIBK 33.63
    2-propoxyethanol 41.9
    tert-butanol 6.82
    MTBE 16.85
    2-butoxyethanol 38.99
    propionic acid 19.64
    o-xylene 33.94
    formic acid 5.77
    diethyl ether 26.85
    m-xylene 33.49
    p-xylene 25.89
    chlorobenzene 81.91
    dimethyl carbonate 26.18
    n-octane 0.91
    formamide 8.26
    cyclopentanone 123.25
    2-pentanone 53.41
    anisole 40.69
    cyclopentyl methyl ether 72.13
    gamma-butyrolactone 118.76
    1-methoxy-2-propanol 25.13
    pyridine 90.13
    3-pentanone 53.94
    furfural 80.12
    n-dodecane 0.67
    diethylene glycol 13.23
    diisopropyl ether 8.45
    tert-amyl alcohol 9.95
    acetylacetone 52.51
    n-hexadecane 0.84
    acetophenone 48.62
    methyl propionate 46.93
    isopentyl acetate 41.1
    trichloroethylene 199.64
    n-nonanol 12.97
    cyclohexanol 29.77
    benzyl alcohol 29.51
    2-ethylhexanol 14.06
    isooctanol 13.22
    dipropyl ether 20.71
    1,2-dichlorobenzene 73.79
    ethyl lactate 18.1
    propylene carbonate 61.26
    n-methylformamide 18.03
    2-pentanol 13.47
    n-pentane 2.53
    1-propoxy-2-propanol 31.54
    1-methoxy-2-propyl acetate 56.21
    2-(2-methoxypropoxy) propanol 33.11
    mesitylene 15.77
    ε-caprolactone 126.07
    p-cymene 13.27
    epichlorohydrin 130.28
    1,1,1-trichloroethane 73.81
    2-aminoethanol 3.64
    morpholine-4-carbaldehyde 87.09
    sulfolane 121.38
    2,2,4-trimethylpentane 1.81
    2-methyltetrahydrofuran 81.67
    n-hexyl acetate 48.71
    isooctane 1.1
    2-(2-butoxyethoxy)ethanol 39.79
    sec-butyl acetate 29.93
    tert-butyl acetate 35.56
    decalin 3.54
    glycerin 4.67
    diglyme 75.73
    acrylic acid 16.89
    isopropyl myristate 16.21
    n-butyric acid 48.67
    acetyl acetate 34.36
    di(2-ethylhexyl) phthalate 21.84
    ethyl propionate 34.76
    nitromethane 30.13
    1,2-diethoxyethane 32.68
    benzonitrile 28.4
    trioctyl phosphate 14.32
    1-bromopropane 50.17
    gamma-valerolactone 171.47
    n-decanol 7.97
    triethyl phosphate 21.96
    4-methyl-2-pentanol 10.08
    propionitrile 15.46
    vinylene carbonate 68.14
    1,1,2-trichlorotrifluoroethane 71.9
    DMS 38.14
    cumene 13.85
    2-octanol 9.43
    2-hexanone 36.31
    octyl acetate 21.83
    limonene 17.13
    1,2-dimethoxyethane 39.81
    ethyl orthosilicate 23.3
    tributyl phosphate 16.95
    diacetone alcohol 31.13
    N,N-dimethylaniline 26.22
    acrylonitrile 16.98
    aniline 47.66
    1,3-propanediol 10.17
    bromobenzene 99.37
    dibromomethane 106.56
    1,1,2,2-tetrachloroethane 144.13
    2-methyl-cyclohexyl acetate 36.01
    tetrabutyl urea 23.1
    diisobutyl methanol 8.06
    2-phenylethanol 31.44
    styrene 28.58
    dioctyl adipate 27.75
    dimethyl sulfate 48.01
    ethyl butyrate 34.13
    methyl lactate 21.15
    butyl lactate 37.65
    diethyl carbonate 21.53
    propanediol butyl ether 17.88
    triethyl orthoformate 32.34
    p-tert-butyltoluene 11.35
    methyl 4-tert-butylbenzoate 50.04
    morpholine 63.92
    tert-butylamine 4.84
    n-dodecanol 5.16
    dimethoxymethane 43.61
    ethylene carbonate 59.99
    cyrene 44.44
    2-ethoxyethyl acetate 72.79
    2-ethylhexyl acetate 37.91
    1,2,4-trichlorobenzene 93.92
    4-methylpyridine 86.88
    dibutyl ether 15.35
    2,6-dimethyl-4-heptanol 8.06
    DEF 61.45
    dimethyl isosorbide 66.22
    tetrachloroethylene 96.28
    eugenol 43.92
    triacetin 53.8
    span 80 30.57
    1,4-butanediol 4.04
    1,1-dichloroethane 65.89
    2-methyl-1-pentanol 16.85
    methyl formate 13.74
    2-methyl-1-butanol 18.65
    n-decane 1.61
    butyronitrile 18.03
    3,7-dimethyl-1-octanol 11.03
    1-chlorooctane 9.15
    1-chlorotetradecane 2.87
    n-nonane 1.25
    undecane 0.97
    tert-butylcyclohexane 2.25
    cyclooctane 2.52
    cyclopentanol 25.15
    tetrahydropyran 77.11
    tert-amyl methyl ether 19.52
    2,5,8-trioxanonane 47.6
    1-hexene 10.3
    2-isopropoxyethanol 20.25
    2,2,2-trifluoroethanol 12.75
    methyl butyrate 43.25

    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