3-Epikatonic Acid

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  • Identifiers

    CAS number
    76035-62-6

    Molecular formula
    C30H48O3

    SMILES
    C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O

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  • Odor profile

    Fragrance
    Woody 85.44%
    Amber 58.57%
    Dry 53.88%
    Cedar 49.49%
    Musk 44.51%
    Sandalwood 42.64%
    Balsamic 41.11%
    Vetiver 36.13%
    Camphoreous 34.14%
    Animal 33.91%

     

    Flavor
    Woody 65.54%
    Camphor 52.62%
    Pine 48.93%
    Sweet 47.82%
    Balsam 42.05%
    Earthy 38.99%
    Herbal 37.51%
    Dry 36.31%
    Spicy 32.44%
    Earth 31.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.5

    pKa est.
    6.67 (neutral)

    Molecular weight
    456.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    414°C

    Melting point expt.

    • 283 - 284 °C

    Flash point

    • 263.86 ˚C est.

  • Synonyms

    • 3-Epikatonic acid
    • (20R)-3beta-Hydroxyolean-12-en-29-oic acid
    • (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
    • 3-Hydroxy-(3beta,20alpha)-Olean-12-en-29-oic acid
    • 3-Epikatonate
    • RefChem:93771
    • 76035-62-6
    • Epikatonic acid
    • 3-epi-Katonic acid
    • CHEMBL463266
    • orb1683612
    • SCHEMBL15475219
    • CHEBI:186795
    • DTXSID201316985
    • HY-N1826
    • AKOS032962425
    • FE42673
    • FS-9015
    • LMPR0106150019
    • 3beta-Hydroxyolean-12-en-29-oic acid
    • NCGC00485408-01
    • DA-49589
    • CS-0017680
    • 76035-62-6

  • Applications

    3-Epikatonic Acid (CAS 76035-62-6) is used primarily as an intermediate and building block in chemical synthesis, with real-world applications concentrated in several sectors: fragrance and perfumery as an intermediate or odorant for formulations; cosmetics/personal care as a precursor for derivatives in product formulas; industrial manufacturing and polymers/plastics as a building block for specialty compounds or monomers; coatings and inks as a component in the synthesis of coating resins and ink components; cleaning formulations as an acid component or chelating agent in cleaning products; and research and development (R&D) to explore derivatives and ketone/acid variants. Use is often subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.76
    methanol 8.22
    isopropanol 11.02
    water 0.01
    ethyl acetate 6.98
    n-propanol 19.52
    acetone 7.06
    n-butanol 16.15
    acetonitrile 1.94
    DMF 72.96
    toluene 9.86
    isobutanol 11.27
    1,4-dioxane 42.85
    methyl acetate 5.6
    THF 74.87
    2-butanone 11.12
    n-pentanol 10.61
    sec-butanol 8.31
    n-hexane 0.43
    ethylene glycol 1.08
    NMP 32.27
    cyclohexane 0.4
    DMSO 11.74
    n-butyl acetate 7.65
    n-octanol 5.21
    chloroform 21.67
    n-propyl acetate 4.98
    acetic acid 4.99
    dichloromethane 9.91
    cyclohexanone 15.73
    propylene glycol 3.35
    isopropyl acetate 7.65
    DMAc 39.18
    2-ethoxyethanol 20.62
    isopentanol 9.91
    n-heptane 0.4
    ethyl formate 3.02
    1,2-dichloroethane 6.3
    n-hexanol 12.39
    2-methoxyethanol 32.44
    isobutyl acetate 5.27
    tetrachloromethane 2.89
    n-pentyl acetate 11.5
    transcutol 53.19
    n-heptanol 9.81
    ethylbenzene 4.41
    MIBK 8.16
    2-propoxyethanol 58.53
    tert-butanol 7.59
    MTBE 8.66
    2-butoxyethanol 32.38
    propionic acid 5.39
    o-xylene 4.81
    formic acid 2.22
    diethyl ether 11.56
    m-xylene 6.73
    p-xylene 4.16
    chlorobenzene 7.07
    dimethyl carbonate 7.52
    n-octane 0.16
    formamide 3.55
    cyclopentanone 24.08
    2-pentanone 10.76
    anisole 12.59
    cyclopentyl methyl ether 19.57
    gamma-butyrolactone 19.21
    1-methoxy-2-propanol 43.42
    pyridine 25.13
    3-pentanone 8.14
    furfural 16.92
    n-dodecane 0.07
    diethylene glycol 19.28
    diisopropyl ether 2.87
    tert-amyl alcohol 6.21
    acetylacetone 11.27
    n-hexadecane 0.09
    acetophenone 9.26
    methyl propionate 10.31
    isopentyl acetate 9.1
    trichloroethylene 17.36
    n-nonanol 6.11
    cyclohexanol 7.15
    benzyl alcohol 11.41
    2-ethylhexanol 5.02
    isooctanol 7.33
    dipropyl ether 8.19
    1,2-dichlorobenzene 6.31
    ethyl lactate 5.02
    propylene carbonate 7.66
    n-methylformamide 12.21
    2-pentanol 7.3
    n-pentane 0.48
    1-propoxy-2-propanol 36.9
    1-methoxy-2-propyl acetate 22.1
    2-(2-methoxypropoxy) propanol 19.17
    mesitylene 3.44
    ε-caprolactone 15.18
    p-cymene 2.77
    epichlorohydrin 28.16
    1,1,1-trichloroethane 5.91
    2-aminoethanol 6.32
    morpholine-4-carbaldehyde 59.95
    sulfolane 20.86
    2,2,4-trimethylpentane 0.35
    2-methyltetrahydrofuran 19.7
    n-hexyl acetate 11.88
    isooctane 0.33
    2-(2-butoxyethoxy)ethanol 29.58
    sec-butyl acetate 4.56
    tert-butyl acetate 9.45
    decalin 0.41
    glycerin 6.06
    diglyme 46.58
    acrylic acid 4.65
    isopropyl myristate 3.32
    n-butyric acid 10.1
    acetyl acetate 4.82
    di(2-ethylhexyl) phthalate 6.31
    ethyl propionate 5.3
    nitromethane 7.93
    1,2-diethoxyethane 14.13
    benzonitrile 5.8
    trioctyl phosphate 4.16
    1-bromopropane 4.36
    gamma-valerolactone 49.57
    n-decanol 3.1
    triethyl phosphate 3.99
    4-methyl-2-pentanol 5.11
    propionitrile 4.38
    vinylene carbonate 8.61
    1,1,2-trichlorotrifluoroethane 19.51
    DMS 9.64
    cumene 2.83
    2-octanol 4.4
    2-hexanone 7.15
    octyl acetate 4.9
    limonene 2.94
    1,2-dimethoxyethane 29.38
    ethyl orthosilicate 4.81
    tributyl phosphate 3.29
    diacetone alcohol 13.53
    N,N-dimethylaniline 10.34
    acrylonitrile 5.06
    aniline 12.18
    1,3-propanediol 11.92
    bromobenzene 6.67
    dibromomethane 6.7
    1,1,2,2-tetrachloroethane 16.09
    2-methyl-cyclohexyl acetate 7.02
    tetrabutyl urea 5.22
    diisobutyl methanol 3.32
    2-phenylethanol 15.59
    styrene 4.74
    dioctyl adipate 6.21
    dimethyl sulfate 10.84
    ethyl butyrate 5.78
    methyl lactate 9.6
    butyl lactate 13.4
    diethyl carbonate 3.32
    propanediol butyl ether 20.97
    triethyl orthoformate 7.49
    p-tert-butyltoluene 3.16
    methyl 4-tert-butylbenzoate 17.59
    morpholine 64.51
    tert-butylamine 4.02
    n-dodecanol 1.5
    dimethoxymethane 54.61
    ethylene carbonate 6.86
    cyrene 18.0
    2-ethoxyethyl acetate 19.86
    2-ethylhexyl acetate 6.8
    1,2,4-trichlorobenzene 9.58
    4-methylpyridine 19.35
    dibutyl ether 3.22
    2,6-dimethyl-4-heptanol 3.32
    DEF 14.78
    dimethyl isosorbide 31.53
    tetrachloroethylene 10.95
    eugenol 19.3
    triacetin 12.18
    span 80 17.0
    1,4-butanediol 4.06
    1,1-dichloroethane 6.08
    2-methyl-1-pentanol 6.52
    methyl formate 6.07
    2-methyl-1-butanol 9.5
    n-decane 0.21
    butyronitrile 4.87
    3,7-dimethyl-1-octanol 4.42
    1-chlorooctane 1.41
    1-chlorotetradecane 0.3
    n-nonane 0.18
    undecane 0.11
    tert-butylcyclohexane 0.44
    cyclooctane 0.24
    cyclopentanol 8.92
    tetrahydropyran 25.33
    tert-amyl methyl ether 6.27
    2,5,8-trioxanonane 26.37
    1-hexene 1.93
    2-isopropoxyethanol 14.07
    2,2,2-trifluoroethanol 2.3
    methyl butyrate 5.97

    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