Kahweol Acetate

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  • Identifiers

    CAS number
    81760-47-6

    Molecular formula
    C22H28O4

    SMILES
    CC(=O)OC[C@]1(CC23CC[C@@H]4C5=C(C=C[C@]4([C@@H]2CC[C@@H]1C3)C)OC=C5)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 50.04%
    Floral 46.7%
    Fruity 45.16%
    Fresh 39.75%
    Green 36.47%
    Balsamic 32.11%
    Sweet 28.84%
    Amber 28.1%
    Spicy 27.44%
    Herbal 26.32%

     

    Flavor
    Bitter 62.7%
    Fruity 30.23%
    Sweet 25.69%
    Fruit 23.24%
    Cedarleaf 21.86%
    Herbal 21.48%
    Ripe apricot 21.38%
    Patchouli 21.38%
    Soil 21.23%
    Beet 20.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    6.16 (neutral)

    Molecular weight
    356.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    504°C

    Flash point

    • 230.04 ˚C est.

  • Synonyms

    • Kahweol acetate
    • 81760-47-6
    • RefChem:150839
    • CCRIS 1520
    • [(4S,12S,13R,16R,17R)-17-Hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl]methyl acetate
    • DTXSID101002187
    • (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 acetate
    • [(3bS,7R,8R,10aR,10bS)-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 acetate
    • 81760-47-6

  • Applications

    Kahweol Acetate, CAS 81760-47-6, is a diterpene ester derived from coffee oil; it is primarily used as an intermediate and building block for the synthesis of diterpene derivatives in organic chemistry research, and as a reference analytical standard for profiling coffee-related diterpenes. In pharmaceutical and biotech research, it serves as a scaffold for SAR studies and the development of complex diterpene frameworks. In cosmetics and personal care, it is explored as an experimental ingredient in formulation research, with adherence to regulatory constraints. These applications are largely in the research and development stage and subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.74
    methanol 16.17
    isopropanol 11.83
    water 0.05
    ethyl acetate 27.49
    n-propanol 18.74
    acetone 38.26
    n-butanol 18.64
    acetonitrile 16.14
    DMF 71.06
    toluene 37.07
    isobutanol 12.0
    1,4-dioxane 68.71
    methyl acetate 20.79
    THF 138.09
    2-butanone 32.73
    n-pentanol 8.59
    sec-butanol 4.97
    n-hexane 0.24
    ethylene glycol 4.12
    NMP 38.34
    cyclohexane 1.28
    DMSO 46.68
    n-butyl acetate 19.11
    n-octanol 4.47
    chloroform 185.05
    n-propyl acetate 16.87
    acetic acid 21.53
    dichloromethane 100.19
    cyclohexanone 60.15
    propylene glycol 3.9
    isopropyl acetate 22.78
    DMAc 70.23
    2-ethoxyethanol 31.0
    isopentanol 15.04
    n-heptane 0.28
    ethyl formate 15.22
    1,2-dichloroethane 42.7
    n-hexanol 11.81
    2-methoxyethanol 59.65
    isobutyl acetate 15.96
    tetrachloromethane 9.14
    n-pentyl acetate 15.86
    transcutol 91.35
    n-heptanol 8.28
    ethylbenzene 7.69
    MIBK 23.05
    2-propoxyethanol 57.62
    tert-butanol 9.85
    MTBE 7.13
    2-butoxyethanol 31.88
    propionic acid 12.18
    o-xylene 11.19
    formic acid 12.39
    diethyl ether 14.5
    m-xylene 14.42
    p-xylene 10.11
    chlorobenzene 34.83
    dimethyl carbonate 27.18
    n-octane 0.16
    formamide 21.27
    cyclopentanone 70.62
    2-pentanone 31.4
    anisole 25.98
    cyclopentyl methyl ether 28.79
    gamma-butyrolactone 62.78
    1-methoxy-2-propanol 50.32
    pyridine 79.4
    3-pentanone 24.9
    furfural 68.76
    n-dodecane 0.19
    diethylene glycol 44.95
    diisopropyl ether 3.86
    tert-amyl alcohol 4.59
    acetylacetone 45.63
    n-hexadecane 0.24
    acetophenone 27.32
    methyl propionate 29.78
    isopentyl acetate 22.06
    trichloroethylene 124.42
    n-nonanol 5.81
    cyclohexanol 13.51
    benzyl alcohol 25.32
    2-ethylhexanol 6.77
    isooctanol 7.23
    dipropyl ether 7.48
    1,2-dichlorobenzene 28.42
    ethyl lactate 14.19
    propylene carbonate 27.52
    n-methylformamide 31.09
    2-pentanol 6.28
    n-pentane 0.35
    1-propoxy-2-propanol 30.9
    1-methoxy-2-propyl acetate 42.53
    2-(2-methoxypropoxy) propanol 27.84
    mesitylene 6.4
    ε-caprolactone 39.91
    p-cymene 4.88
    epichlorohydrin 90.0
    1,1,1-trichloroethane 31.03
    2-aminoethanol 9.71
    morpholine-4-carbaldehyde 76.25
    sulfolane 58.48
    2,2,4-trimethylpentane 0.27
    2-methyltetrahydrofuran 27.88
    n-hexyl acetate 16.11
    isooctane 0.29
    2-(2-butoxyethoxy)ethanol 37.71
    sec-butyl acetate 13.37
    tert-butyl acetate 20.7
    decalin 0.67
    glycerin 14.49
    diglyme 74.94
    acrylic acid 14.24
    isopropyl myristate 7.3
    n-butyric acid 28.73
    acetyl acetate 24.77
    di(2-ethylhexyl) phthalate 12.61
    ethyl propionate 17.73
    nitromethane 52.8
    1,2-diethoxyethane 21.74
    benzonitrile 29.23
    trioctyl phosphate 7.8
    1-bromopropane 15.89
    gamma-valerolactone 113.91
    n-decanol 4.0
    triethyl phosphate 10.71
    4-methyl-2-pentanol 6.55
    propionitrile 24.7
    vinylene carbonate 40.37
    1,1,2-trichlorotrifluoroethane 62.12
    DMS 24.33
    cumene 4.62
    2-octanol 3.6
    2-hexanone 15.89
    octyl acetate 9.18
    limonene 5.19
    1,2-dimethoxyethane 52.48
    ethyl orthosilicate 10.56
    tributyl phosphate 8.24
    diacetone alcohol 25.94
    N,N-dimethylaniline 14.32
    acrylonitrile 36.76
    aniline 39.93
    1,3-propanediol 25.38
    bromobenzene 37.22
    dibromomethane 50.46
    1,1,2,2-tetrachloroethane 89.17
    2-methyl-cyclohexyl acetate 16.61
    tetrabutyl urea 11.7
    diisobutyl methanol 4.4
    2-phenylethanol 29.52
    styrene 10.58
    dioctyl adipate 13.33
    dimethyl sulfate 36.04
    ethyl butyrate 14.94
    methyl lactate 22.24
    butyl lactate 17.69
    diethyl carbonate 11.7
    propanediol butyl ether 18.39
    triethyl orthoformate 14.87
    p-tert-butyltoluene 4.69
    methyl 4-tert-butylbenzoate 25.22
    morpholine 66.16
    tert-butylamine 3.99
    n-dodecanol 2.71
    dimethoxymethane 85.74
    ethylene carbonate 32.55
    cyrene 32.75
    2-ethoxyethyl acetate 33.85
    2-ethylhexyl acetate 15.9
    1,2,4-trichlorobenzene 37.01
    4-methylpyridine 61.43
    dibutyl ether 4.49
    2,6-dimethyl-4-heptanol 4.4
    DEF 26.12
    dimethyl isosorbide 49.38
    tetrachloroethylene 51.85
    eugenol 30.67
    triacetin 25.48
    span 80 19.44
    1,4-butanediol 7.44
    1,1-dichloroethane 37.25
    2-methyl-1-pentanol 7.7
    methyl formate 23.32
    2-methyl-1-butanol 9.79
    n-decane 0.36
    butyronitrile 20.58
    3,7-dimethyl-1-octanol 5.56
    1-chlorooctane 2.3
    1-chlorotetradecane 0.95
    n-nonane 0.25
    undecane 0.25
    tert-butylcyclohexane 0.48
    cyclooctane 0.42
    cyclopentanol 12.96
    tetrahydropyran 45.64
    tert-amyl methyl ether 5.18
    2,5,8-trioxanonane 49.83
    1-hexene 1.63
    2-isopropoxyethanol 20.65
    2,2,2-trifluoroethanol 11.8
    methyl butyrate 20.04

    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