Pokeberrygenin

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  • Identifiers

    CAS number
    75206-90-5

    Molecular formula
    C31H48O6

    SMILES
    C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Woody 74.04%
    Amber 46.13%
    Cedar 44.71%
    Balsamic 44.05%
    Dry 41.26%
    Camphoreous 36.54%
    Herbal 35.64%
    Spicy 35.5%
    Pine 35.36%
    Musk 29.68%

     

    Flavor
    Bitter 56.82%
    Woody 43.3%
    Camphor 38.58%
    Pine 38.2%
    Balsam 34.38%
    Herbal 33.7%
    Sweet 25.81%
    Minty 24.92%
    Fir 24.07%
    Patchouli 23.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    5.5 (weak acid)

    Molecular weight
    516.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    212°C

    Flash point

    • 283.71 ˚C est.

  • Synonyms

    • Pokeberrygenin
    • 75206-90-5
    • (2R,4aR,6aR,6aS,6bR,10R,11S,12aR,14bR)-10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • RefChem:175014
    • Olean-12-ene-28,29-dioic acid, 2,3-dihydroxy-, 29-methyl ester, (2beta,3beta,20beta)-
    • DTXSID70996668
    • CHEBI:167985
    • 2,3-Dihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid
    • (5xi)-2beta,3beta-Dihydroxy-29-methoxy-29-oxo-18alpha-olean-12-en-28-oic acid
    • 75206-90-5

  • Applications

    Pokeberrygenin (CAS 75206-90-5) is primarily encountered as a natural product–derived starting material and intermediate for the synthesis of steroidal sapogenin derivatives, with potential use in pharmaceutical R&D and related chemical manufacturing. In addition, it is evaluated as a building block for natural product chemistry and for exploratory work in agrochemical development. In cosmetics and personal care, it may be investigated as a bio-based scaffold or precursor in formulation development, subject to regulatory and formulation limits. In research settings, it serves as a reference material and feedstock for method development and for structure–activity studies of triterpenoid frameworks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.11
    methanol 42.28
    isopropanol 17.39
    water 0.01
    ethyl acetate 6.34
    n-propanol 27.83
    acetone 12.89
    n-butanol 15.47
    acetonitrile 3.21
    DMF 142.55
    toluene 3.44
    isobutanol 10.53
    1,4-dioxane 45.59
    methyl acetate 7.32
    THF 87.16
    2-butanone 11.79
    n-pentanol 7.59
    sec-butanol 8.07
    n-hexane 0.19
    ethylene glycol 6.15
    NMP 62.04
    cyclohexane 0.23
    DMSO 49.78
    n-butyl acetate 3.82
    n-octanol 2.37
    chloroform 18.39
    n-propyl acetate 3.18
    acetic acid 20.66
    dichloromethane 11.13
    cyclohexanone 15.61
    propylene glycol 14.55
    isopropyl acetate 4.73
    DMAc 54.62
    2-ethoxyethanol 33.35
    isopentanol 6.31
    n-heptane 0.15
    ethyl formate 5.97
    1,2-dichloroethane 6.28
    n-hexanol 6.88
    2-methoxyethanol 84.39
    isobutyl acetate 2.08
    tetrachloromethane 1.94
    n-pentyl acetate 5.7
    transcutol 37.76
    n-heptanol 4.93
    ethylbenzene 1.26
    MIBK 4.49
    2-propoxyethanol 55.04
    tert-butanol 8.09
    MTBE 4.56
    2-butoxyethanol 24.37
    propionic acid 11.7
    o-xylene 1.89
    formic acid 14.74
    diethyl ether 8.4
    m-xylene 2.04
    p-xylene 1.16
    chlorobenzene 3.3
    dimethyl carbonate 11.41
    n-octane 0.06
    formamide 19.46
    cyclopentanone 31.87
    2-pentanone 8.96
    anisole 5.14
    cyclopentyl methyl ether 13.46
    gamma-butyrolactone 33.2
    1-methoxy-2-propanol 68.49
    pyridine 22.59
    3-pentanone 6.1
    furfural 25.87
    n-dodecane 0.03
    diethylene glycol 35.45
    diisopropyl ether 1.18
    tert-amyl alcohol 5.21
    acetylacetone 11.91
    n-hexadecane 0.03
    acetophenone 4.94
    methyl propionate 11.19
    isopentyl acetate 3.44
    trichloroethylene 16.5
    n-nonanol 2.55
    cyclohexanol 5.51
    benzyl alcohol 8.04
    2-ethylhexanol 1.94
    isooctanol 3.06
    dipropyl ether 3.25
    1,2-dichlorobenzene 3.03
    ethyl lactate 4.76
    propylene carbonate 9.58
    n-methylformamide 44.37
    2-pentanol 4.79
    n-pentane 0.25
    1-propoxy-2-propanol 24.52
    1-methoxy-2-propyl acetate 12.79
    2-(2-methoxypropoxy) propanol 11.14
    mesitylene 0.94
    ε-caprolactone 15.12
    p-cymene 0.75
    epichlorohydrin 40.36
    1,1,1-trichloroethane 3.62
    2-aminoethanol 22.56
    morpholine-4-carbaldehyde 85.01
    sulfolane 42.47
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 16.9
    n-hexyl acetate 5.34
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 18.36
    sec-butyl acetate 1.99
    tert-butyl acetate 5.09
    decalin 0.13
    glycerin 26.27
    diglyme 34.49
    acrylic acid 13.26
    isopropyl myristate 1.05
    n-butyric acid 13.81
    acetyl acetate 4.79
    di(2-ethylhexyl) phthalate 2.82
    ethyl propionate 3.18
    nitromethane 27.98
    1,2-diethoxyethane 6.69
    benzonitrile 3.57
    trioctyl phosphate 1.78
    1-bromopropane 2.91
    gamma-valerolactone 71.03
    n-decanol 1.19
    triethyl phosphate 1.88
    4-methyl-2-pentanol 2.3
    propionitrile 4.26
    vinylene carbonate 11.57
    1,1,2-trichlorotrifluoroethane 37.81
    DMS 6.47
    cumene 0.73
    2-octanol 1.95
    2-hexanone 4.08
    octyl acetate 1.98
    limonene 1.03
    1,2-dimethoxyethane 32.99
    ethyl orthosilicate 1.98
    tributyl phosphate 1.43
    diacetone alcohol 10.61
    N,N-dimethylaniline 4.17
    acrylonitrile 7.16
    aniline 7.65
    1,3-propanediol 33.28
    bromobenzene 2.49
    dibromomethane 5.95
    1,1,2,2-tetrachloroethane 13.74
    2-methyl-cyclohexyl acetate 2.85
    tetrabutyl urea 2.43
    diisobutyl methanol 1.06
    2-phenylethanol 7.89
    styrene 1.39
    dioctyl adipate 2.57
    dimethyl sulfate 18.27
    ethyl butyrate 2.58
    methyl lactate 16.45
    butyl lactate 8.13
    diethyl carbonate 1.61
    propanediol butyl ether 17.82
    triethyl orthoformate 3.01
    p-tert-butyltoluene 0.83
    methyl 4-tert-butylbenzoate 8.73
    morpholine 72.63
    tert-butylamine 2.53
    n-dodecanol 0.57
    dimethoxymethane 76.97
    ethylene carbonate 8.36
    cyrene 15.75
    2-ethoxyethyl acetate 13.21
    2-ethylhexyl acetate 2.36
    1,2,4-trichlorobenzene 4.99
    4-methylpyridine 12.29
    dibutyl ether 1.15
    2,6-dimethyl-4-heptanol 1.06
    DEF 14.69
    dimethyl isosorbide 17.28
    tetrachloroethylene 10.01
    eugenol 9.94
    triacetin 7.66
    span 80 10.9
    1,4-butanediol 8.97
    1,1-dichloroethane 4.7
    2-methyl-1-pentanol 3.69
    methyl formate 21.61
    2-methyl-1-butanol 6.42
    n-decane 0.08
    butyronitrile 3.73
    3,7-dimethyl-1-octanol 1.6
    1-chlorooctane 0.57
    1-chlorotetradecane 0.11
    n-nonane 0.07
    undecane 0.04
    tert-butylcyclohexane 0.11
    cyclooctane 0.1
    cyclopentanol 11.2
    tetrahydropyran 17.89
    tert-amyl methyl ether 3.55
    2,5,8-trioxanonane 17.53
    1-hexene 0.83
    2-isopropoxyethanol 14.08
    2,2,2-trifluoroethanol 7.5
    methyl butyrate 4.12

    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