Kauran-17-oic acid, 16-(acetyloxy)-18-oxo-, methyl ester, (4alpha,16alpha)-

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  • Identifiers

    CAS number
    205312-85-2

    Molecular formula
    C23H34O5

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 59.79%
    Fruity 39.7%
    Amber 36.33%
    Cedar 33.17%
    Dry 32.79%
    Fresh 32.69%
    Balsamic 31.68%
    Green 28.86%
    Herbal 27.21%
    Floral 26.72%

     

    Flavor
    Bitter 42.28%
    Fruity 35.63%
    Sweet 34.74%
    Herbal 30.8%
    Fruit 30.12%
    Balsam 28.88%
    Woody 28.11%
    Camphor 24.97%
    Pine 24.4%
    Minty 23.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    5.36 (weak acid)

    Molecular weight
    390.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    430°C

    Flash point

    • 221.7 ˚C est.

  • Synonyms

    • 205312-85-2
    • methyl (1S,4S,5R,9S,10R,13R,14S)-14-acetyloxy-5-formyl-5,9-dimethyltetracyclo(11.2.1.01,10.04,9)hexadecane-14-carboxylate
    • methyl (1S,4S,5R,9S,10R,13R,14S)-14-acetyloxy-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
    • RefChem:151021
    • Kauran-17-oic acid, 16-(acetyloxy)-18-oxo-, methyl ester, (4alpha,16alpha)-
    • DTXSID701162604
    • Kauran-17-oic acid, 16-(acetyloxy)-18-oxo-, methyl ester, (4I+/-,16I+/-)-
    • Methyl 16-(acetyloxy)-18-oxo-5beta,8alpha,9beta,10alpha,13alpha-kauran-17-oate
    • 205312-85-2

  • Applications

    Kauran-17-oic acid, 16-(acetyloxy)-18-oxo-, methyl ester, (4alpha,16alpha)- (CAS 205312-85-2) is viewed as an intermediate for the synthesis of other kaurane-type diterpenoids, supporting pharmaceutical and agrochemical research; it also serves as a building block for semi-synthetic routes to bioactive natural products. In perfumery, the compound may be considered as an odorant or fragrance component and as a formulation intermediate or fixative. In cosmetics and personal care, it can function as a scent ingredient or formulation aid within regulatory limits. Its use is typically in research and development settings and subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.69
    methanol 31.98
    isopropanol 34.41
    water 0.17
    ethyl acetate 46.67
    n-propanol 42.73
    acetone 60.18
    n-butanol 38.71
    acetonitrile 40.48
    DMF 114.55
    toluene 63.99
    isobutanol 27.76
    1,4-dioxane 76.03
    methyl acetate 38.59
    THF 195.25
    2-butanone 57.44
    n-pentanol 20.16
    sec-butanol 16.62
    n-hexane 0.41
    ethylene glycol 8.6
    NMP 125.54
    cyclohexane 1.52
    DMSO 70.58
    n-butyl acetate 24.77
    n-octanol 4.91
    chloroform 193.59
    n-propyl acetate 23.92
    acetic acid 62.84
    dichloromethane 123.07
    cyclohexanone 98.43
    propylene glycol 11.26
    isopropyl acetate 37.17
    DMAc 100.97
    2-ethoxyethanol 44.54
    isopentanol 27.37
    n-heptane 0.25
    ethyl formate 25.9
    1,2-dichloroethane 65.82
    n-hexanol 21.51
    2-methoxyethanol 82.82
    isobutyl acetate 19.43
    tetrachloromethane 18.02
    n-pentyl acetate 20.21
    transcutol 53.56
    n-heptanol 10.42
    ethylbenzene 14.96
    MIBK 34.89
    2-propoxyethanol 81.0
    tert-butanol 24.34
    MTBE 10.27
    2-butoxyethanol 36.48
    propionic acid 36.67
    o-xylene 23.39
    formic acid 28.98
    diethyl ether 20.47
    m-xylene 31.83
    p-xylene 18.61
    chlorobenzene 68.23
    dimethyl carbonate 39.59
    n-octane 0.14
    formamide 42.18
    cyclopentanone 148.77
    2-pentanone 52.35
    anisole 31.83
    cyclopentyl methyl ether 47.89
    gamma-butyrolactone 151.83
    1-methoxy-2-propanol 79.76
    pyridine 126.02
    3-pentanone 38.56
    furfural 124.79
    n-dodecane 0.12
    diethylene glycol 59.17
    diisopropyl ether 5.11
    tert-amyl alcohol 11.65
    acetylacetone 70.33
    n-hexadecane 0.16
    acetophenone 41.33
    methyl propionate 48.69
    isopentyl acetate 25.73
    trichloroethylene 174.98
    n-nonanol 5.93
    cyclohexanol 26.84
    benzyl alcohol 46.35
    2-ethylhexanol 8.78
    isooctanol 8.77
    dipropyl ether 7.16
    1,2-dichlorobenzene 51.64
    ethyl lactate 21.63
    propylene carbonate 69.39
    n-methylformamide 64.32
    2-pentanol 15.41
    n-pentane 0.6
    1-propoxy-2-propanol 41.26
    1-methoxy-2-propyl acetate 50.95
    2-(2-methoxypropoxy) propanol 27.42
    mesitylene 12.84
    ε-caprolactone 80.22
    p-cymene 7.27
    epichlorohydrin 166.85
    1,1,1-trichloroethane 59.3
    2-aminoethanol 25.13
    morpholine-4-carbaldehyde 116.65
    sulfolane 131.75
    2,2,4-trimethylpentane 0.4
    2-methyltetrahydrofuran 63.76
    n-hexyl acetate 20.21
    isooctane 0.41
    2-(2-butoxyethoxy)ethanol 34.7
    sec-butyl acetate 18.52
    tert-butyl acetate 32.16
    decalin 0.97
    glycerin 26.24
    diglyme 60.05
    acrylic acid 43.17
    isopropyl myristate 6.92
    n-butyric acid 58.08
    acetyl acetate 46.01
    di(2-ethylhexyl) phthalate 16.32
    ethyl propionate 23.16
    nitromethane 90.62
    1,2-diethoxyethane 16.77
    benzonitrile 53.76
    trioctyl phosphate 9.7
    1-bromopropane 25.52
    gamma-valerolactone 173.88
    n-decanol 3.75
    triethyl phosphate 13.39
    4-methyl-2-pentanol 11.04
    propionitrile 44.75
    vinylene carbonate 73.38
    1,1,2-trichlorotrifluoroethane 101.16
    DMS 29.8
    cumene 8.44
    2-octanol 4.38
    2-hexanone 25.05
    octyl acetate 9.96
    limonene 7.08
    1,2-dimethoxyethane 51.05
    ethyl orthosilicate 12.23
    tributyl phosphate 9.55
    diacetone alcohol 44.47
    N,N-dimethylaniline 20.01
    acrylonitrile 63.58
    aniline 76.35
    1,3-propanediol 46.01
    bromobenzene 66.18
    dibromomethane 71.6
    1,1,2,2-tetrachloroethane 117.42
    2-methyl-cyclohexyl acetate 21.63
    tetrabutyl urea 13.28
    diisobutyl methanol 5.0
    2-phenylethanol 46.18
    styrene 18.93
    dioctyl adipate 15.3
    dimethyl sulfate 59.1
    ethyl butyrate 18.88
    methyl lactate 38.51
    butyl lactate 22.76
    diethyl carbonate 15.02
    propanediol butyl ether 21.21
    triethyl orthoformate 15.07
    p-tert-butyltoluene 6.69
    methyl 4-tert-butylbenzoate 35.06
    morpholine 102.88
    tert-butylamine 7.95
    n-dodecanol 2.32
    dimethoxymethane 89.55
    ethylene carbonate 58.95
    cyrene 52.6
    2-ethoxyethyl acetate 37.64
    2-ethylhexyl acetate 18.37
    1,2,4-trichlorobenzene 70.47
    4-methylpyridine 116.12
    dibutyl ether 3.48
    2,6-dimethyl-4-heptanol 5.0
    DEF 45.77
    dimethyl isosorbide 57.26
    tetrachloroethylene 76.39
    eugenol 37.56
    triacetin 29.56
    span 80 23.24
    1,4-butanediol 17.48
    1,1-dichloroethane 62.6
    2-methyl-1-pentanol 15.63
    methyl formate 42.75
    2-methyl-1-butanol 20.57
    n-decane 0.25
    butyronitrile 39.09
    3,7-dimethyl-1-octanol 5.86
    1-chlorooctane 2.33
    1-chlorotetradecane 0.81
    n-nonane 0.18
    undecane 0.17
    tert-butylcyclohexane 0.69
    cyclooctane 0.5
    cyclopentanol 37.91
    tetrahydropyran 61.27
    tert-amyl methyl ether 9.0
    2,5,8-trioxanonane 40.39
    1-hexene 3.01
    2-isopropoxyethanol 30.49
    2,2,2-trifluoroethanol 36.24
    methyl butyrate 27.98

    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