Dioscoretine

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  • Identifiers

    CAS number
    128637-87-6

    Molecular formula
    C13H23NO3

    SMILES
    C[C@H](CC(=O)O)CC1(C[C@H]2CC[C@@H]1CN2C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 58.79%
    Cooling 30.26%
    Savory 23.84%
    Animal 23.71%
    Sweet 21.17%
    Mint 21.16%
    Milky 19.36%
    Roasted 19.17%
    Meaty 17.96%
    Nutty 16.17%

     

    Flavor
    Bitter 48.47%
    Odorless 38.73%
    Mild 27.38%
    Fruity 25.82%
    Sweet-like 22.87%
    Bland 22.17%
    Cedarleaf 21.05%
    Fatty 20.91%
    Bouillon 19.88%
    Clary 19.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.2

    pKa est.
    9.4 (weak base)

    Molecular weight
    241.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    387°C

    Flash point

    • 192.78 ˚C est.

  • Synonyms

    • Dioscoretine
    • (3S)-4-[(1R,4R)-5-hydroxy-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-3-methylbutanoic acid
    • (3S)-4-((1R,4R)-5-hydroxy-2-methyl-2-azabicyclo(2.2.2)octan-5-yl)-3-methylbutanoic acid
    • RefChem:134558
    • Dioscoretin
    • 128637-87-6
    • DTXSID40926179
    • 2-Azabicyclo(2.2.2)octane-5-butanoic acid, 5-hydroxy-beta,2-dimethyl-, (1R-(1alpha,4alpha,5alpha,5(S*)))-
    • 2-Azabicyclo(2.2.2)octane-5-butanoic acid, beta,2-dimethyl-5-hydroxy-, (1R-(1-alpha,4-alpha,5-alpha,5(S*)))-
    • 128637-87-6

  • Applications

    Dioscoretine, CAS 128637-87-6, is primarily considered an intermediate in steroid synthesis for pharmaceutical manufacturing, providing a scaffold for the preparation of steroid derivatives. In cosmetics and personal care, it may be used as a building block for creating cosmetic active ingredients or formulation components. In industrial chemical production, it can serve as a feedstock for the synthesis of more complex organic compounds. It may also be evaluated as a plant-derived material with potential research interest in biological activity and product development, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.27
    methanol 71.22
    isopropanol 6.26
    water 52.93
    ethyl acetate 11.72
    n-propanol 9.59
    acetone 5.98
    n-butanol 7.95
    acetonitrile 2.96
    DMF 15.55
    toluene 3.31
    isobutanol 8.08
    1,4-dioxane 8.9
    methyl acetate 5.08
    THF 34.25
    2-butanone 5.95
    n-pentanol 4.35
    sec-butanol 4.91
    n-hexane 0.21
    ethylene glycol 39.87
    NMP 90.78
    cyclohexane 0.28
    DMSO 85.47
    n-butyl acetate 12.09
    n-octanol 4.57
    chloroform 12.28
    n-propyl acetate 6.48
    acetic acid 123.39
    dichloromethane 9.6
    cyclohexanone 29.7
    propylene glycol 34.77
    isopropyl acetate 11.2
    DMAc 39.53
    2-ethoxyethanol 34.86
    isopentanol 10.4
    n-heptane 0.31
    ethyl formate 12.11
    1,2-dichloroethane 5.98
    n-hexanol 11.49
    2-methoxyethanol 80.76
    isobutyl acetate 6.45
    tetrachloromethane 3.87
    n-pentyl acetate 8.41
    transcutol 152.56
    n-heptanol 7.59
    ethylbenzene 1.57
    MIBK 13.22
    2-propoxyethanol 66.85
    tert-butanol 10.5
    MTBE 2.3
    2-butoxyethanol 31.5
    propionic acid 37.16
    o-xylene 4.14
    formic acid 302.12
    diethyl ether 2.32
    m-xylene 6.99
    p-xylene 2.18
    chlorobenzene 3.97
    dimethyl carbonate 11.52
    n-octane 0.2
    formamide 170.91
    cyclopentanone 47.67
    2-pentanone 11.1
    anisole 3.76
    cyclopentyl methyl ether 16.34
    gamma-butyrolactone 89.9
    1-methoxy-2-propanol 53.96
    pyridine 6.92
    3-pentanone 6.7
    furfural 79.29
    n-dodecane 0.13
    diethylene glycol 108.52
    diisopropyl ether 1.96
    tert-amyl alcohol 7.82
    acetylacetone 27.13
    n-hexadecane 0.15
    acetophenone 10.15
    methyl propionate 13.85
    isopentyl acetate 14.0
    trichloroethylene 20.79
    n-nonanol 4.36
    cyclohexanol 10.52
    benzyl alcohol 10.29
    2-ethylhexanol 5.53
    isooctanol 6.73
    dipropyl ether 3.17
    1,2-dichlorobenzene 6.34
    ethyl lactate 17.74
    propylene carbonate 47.12
    n-methylformamide 39.04
    2-pentanol 5.6
    n-pentane 0.21
    1-propoxy-2-propanol 36.29
    1-methoxy-2-propyl acetate 36.23
    2-(2-methoxypropoxy) propanol 34.53
    mesitylene 4.31
    ε-caprolactone 40.92
    p-cymene 3.33
    epichlorohydrin 46.2
    1,1,1-trichloroethane 6.65
    2-aminoethanol 50.86
    morpholine-4-carbaldehyde 78.35
    sulfolane 133.47
    2,2,4-trimethylpentane 0.28
    2-methyltetrahydrofuran 13.5
    n-hexyl acetate 11.15
    isooctane 0.33
    2-(2-butoxyethoxy)ethanol 48.41
    sec-butyl acetate 5.48
    tert-butyl acetate 17.32
    decalin 0.31
    glycerin 122.83
    diglyme 68.0
    acrylic acid 47.69
    isopropyl myristate 3.32
    n-butyric acid 48.13
    acetyl acetate 13.17
    di(2-ethylhexyl) phthalate 10.36
    ethyl propionate 6.81
    nitromethane 81.84
    1,2-diethoxyethane 6.9
    benzonitrile 7.68
    trioctyl phosphate 7.13
    1-bromopropane 1.93
    gamma-valerolactone 108.47
    n-decanol 2.96
    triethyl phosphate 7.64
    4-methyl-2-pentanol 6.85
    propionitrile 3.14
    vinylene carbonate 41.32
    1,1,2-trichlorotrifluoroethane 112.63
    DMS 13.65
    cumene 1.95
    2-octanol 3.96
    2-hexanone 4.38
    octyl acetate 5.04
    limonene 3.23
    1,2-dimethoxyethane 15.89
    ethyl orthosilicate 6.32
    tributyl phosphate 7.97
    diacetone alcohol 45.88
    N,N-dimethylaniline 4.1
    acrylonitrile 6.02
    aniline 7.92
    1,3-propanediol 51.49
    bromobenzene 3.31
    dibromomethane 4.71
    1,1,2,2-tetrachloroethane 18.22
    2-methyl-cyclohexyl acetate 10.34
    tetrabutyl urea 9.57
    diisobutyl methanol 4.4
    2-phenylethanol 16.22
    styrene 1.19
    dioctyl adipate 6.68
    dimethyl sulfate 37.07
    ethyl butyrate 8.22
    methyl lactate 37.73
    butyl lactate 23.08
    diethyl carbonate 6.3
    propanediol butyl ether 40.06
    triethyl orthoformate 7.52
    p-tert-butyltoluene 3.19
    methyl 4-tert-butylbenzoate 22.55
    morpholine 15.82
    tert-butylamine 2.96
    n-dodecanol 1.94
    dimethoxymethane 19.02
    ethylene carbonate 31.21
    cyrene 46.5
    2-ethoxyethyl acetate 17.96
    2-ethylhexyl acetate 9.26
    1,2,4-trichlorobenzene 8.47
    4-methylpyridine 7.55
    dibutyl ether 1.72
    2,6-dimethyl-4-heptanol 4.4
    DEF 14.46
    dimethyl isosorbide 62.66
    tetrachloroethylene 16.32
    eugenol 26.84
    triacetin 23.94
    span 80 30.46
    1,4-butanediol 15.33
    1,1-dichloroethane 4.45
    2-methyl-1-pentanol 5.23
    methyl formate 31.39
    2-methyl-1-butanol 8.55
    n-decane 0.25
    butyronitrile 3.86
    3,7-dimethyl-1-octanol 5.73
    1-chlorooctane 1.1
    1-chlorotetradecane 0.41
    n-nonane 0.22
    undecane 0.18
    tert-butylcyclohexane 0.31
    cyclooctane 0.24
    cyclopentanol 14.82
    tetrahydropyran 5.57
    tert-amyl methyl ether 3.38
    2,5,8-trioxanonane 48.33
    1-hexene 0.63
    2-isopropoxyethanol 20.03
    2,2,2-trifluoroethanol 89.7
    methyl butyrate 8.55

    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