Bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

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  • Identifiers

    CAS number
    50647-08-0

    Molecular formula
    C42H66O17

    SMILES
    CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1)CO)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.93%
    Woody 36.49%
    Cooling 29.47%
    Spicy 29.11%
    Sweet 26.2%
    Balsamic 26.1%
    Mint 24.41%
    Amber 22.49%
    Dry 21.28%
    Warm 20.64%

     

    Flavor
    Bitter 70.47%
    Odorless 32.09%
    Sweet-like 27.75%
    Bland 26.78%
    Fatty 26.67%
    Sweet 23.57%
    Cedarleaf 22.22%
    Patchouli 20.88%
    Soil 20.55%
    Fir 20.47%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    3.12 (weak acid)

    Molecular weight
    843.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    2747°C

    Flash point

    • 301.19 ˚C est.

  • Synonyms

    • 50647-08-0
    • NSC124670
    • Ginseng dry extract
    • CHEMBL1970059
    • CHEBI:189965
    • YDQIRODFTJGGMP-UHFFFAOYSA-N
    • NSC-124670
    • XP173068
    • 2,3-Dihydroxy-6b-hydroxymethyl-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a,14b-octadecahydro-1H-picene-4,8a-dicarboxylic acid bis-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl) ester
    • bis[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
    • 50647-08-0

  • Applications

    Chemical name: Bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate; CAS number: 50647-08-0. In industrial and specialty chemical contexts, it is typically regarded as a multifunctional building block and may be used as an intermediate in organic synthesis and fine chemicals; as a precursor for specialty esters and sugar-derived polymers or polymer modifiers; as a potential plasticizer or stabilizer for polymers and coatings; as a cosmetic/personal-care ingredient (humectant/emollient or formulation aid) subject to regulatory constraints; as a crosslinking agent or functionality source in coatings and adhesives; and as a starting point for pharmaceutical or agrochemical formulations in early-stage development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.08
    methanol 29.31
    isopropanol 1.93
    water 0.07
    ethyl acetate 2.51
    n-propanol 3.21
    acetone 5.69
    n-butanol 1.52
    acetonitrile 1.44
    DMF 38.74
    toluene 0.71
    isobutanol 1.12
    1,4-dioxane 13.01
    methyl acetate 3.37
    THF 26.85
    2-butanone 3.57
    n-pentanol 0.98
    sec-butanol 1.05
    n-hexane 0.04
    ethylene glycol 6.47
    NMP 46.59
    cyclohexane 0.09
    DMSO 47.27
    n-butyl acetate 0.94
    n-octanol 0.64
    chloroform 4.78
    n-propyl acetate 1.02
    acetic acid 32.84
    dichloromethane 3.88
    cyclohexanone 5.64
    propylene glycol 7.27
    isopropyl acetate 1.31
    DMAc 33.54
    2-ethoxyethanol 11.06
    isopentanol 0.75
    n-heptane 0.04
    ethyl formate 3.44
    1,2-dichloroethane 2.25
    n-hexanol 0.83
    2-methoxyethanol 31.06
    isobutyl acetate 0.44
    tetrachloromethane 0.64
    n-pentyl acetate 1.46
    transcutol 12.9
    n-heptanol 0.97
    ethylbenzene 0.23
    MIBK 1.06
    2-propoxyethanol 11.53
    tert-butanol 1.2
    MTBE 0.76
    2-butoxyethanol 6.49
    propionic acid 5.22
    o-xylene 0.44
    formic acid 32.45
    diethyl ether 1.47
    m-xylene 0.42
    p-xylene 0.24
    chlorobenzene 0.63
    dimethyl carbonate 6.26
    n-octane 0.03
    formamide 26.56
    cyclopentanone 13.93
    2-pentanone 2.48
    anisole 1.11
    cyclopentyl methyl ether 3.49
    gamma-butyrolactone 19.28
    1-methoxy-2-propanol 15.86
    pyridine 6.42
    3-pentanone 2.02
    furfural 15.68
    n-dodecane 0.01
    diethylene glycol 15.23
    diisopropyl ether 0.22
    tert-amyl alcohol 0.86
    acetylacetone 5.95
    n-hexadecane 0.02
    acetophenone 1.59
    methyl propionate 4.18
    isopentyl acetate 0.71
    trichloroethylene 5.84
    n-nonanol 0.66
    cyclohexanol 1.12
    benzyl alcohol 1.89
    2-ethylhexanol 0.29
    isooctanol 0.54
    dipropyl ether 0.7
    1,2-dichlorobenzene 0.6
    ethyl lactate 2.01
    propylene carbonate 5.67
    n-methylformamide 21.31
    2-pentanol 0.62
    n-pentane 0.06
    1-propoxy-2-propanol 4.71
    1-methoxy-2-propyl acetate 3.8
    2-(2-methoxypropoxy) propanol 3.67
    mesitylene 0.2
    ε-caprolactone 6.0
    p-cymene 0.16
    epichlorohydrin 14.91
    1,1,1-trichloroethane 1.05
    2-aminoethanol 9.0
    morpholine-4-carbaldehyde 42.3
    sulfolane 35.53
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 4.44
    n-hexyl acetate 1.46
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.64
    sec-butyl acetate 0.53
    tert-butyl acetate 1.3
    decalin 0.03
    glycerin 20.21
    diglyme 12.32
    acrylic acid 9.62
    isopropyl myristate 0.29
    n-butyric acid 4.74
    acetyl acetate 2.57
    di(2-ethylhexyl) phthalate 0.66
    ethyl propionate 1.1
    nitromethane 28.68
    1,2-diethoxyethane 2.1
    benzonitrile 0.92
    trioctyl phosphate 0.47
    1-bromopropane 0.63
    gamma-valerolactone 37.03
    n-decanol 0.35
    triethyl phosphate 0.6
    4-methyl-2-pentanol 0.34
    propionitrile 1.1
    vinylene carbonate 6.0
    1,1,2-trichlorotrifluoroethane 27.0
    DMS 2.28
    cumene 0.14
    2-octanol 0.41
    2-hexanone 1.07
    octyl acetate 0.61
    limonene 0.23
    1,2-dimethoxyethane 10.43
    ethyl orthosilicate 0.53
    tributyl phosphate 0.39
    diacetone alcohol 3.94
    N,N-dimethylaniline 0.91
    acrylonitrile 2.52
    aniline 1.67
    1,3-propanediol 9.47
    bromobenzene 0.47
    dibromomethane 1.75
    1,1,2,2-tetrachloroethane 4.65
    2-methyl-cyclohexyl acetate 0.72
    tetrabutyl urea 0.78
    diisobutyl methanol 0.17
    2-phenylethanol 1.57
    styrene 0.27
    dioctyl adipate 0.71
    dimethyl sulfate 12.92
    ethyl butyrate 0.81
    methyl lactate 9.8
    butyl lactate 2.23
    diethyl carbonate 0.57
    propanediol butyl ether 6.17
    triethyl orthoformate 0.87
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 2.62
    morpholine 15.9
    tert-butylamine 0.33
    n-dodecanol 0.19
    dimethoxymethane 22.63
    ethylene carbonate 4.07
    cyrene 7.95
    2-ethoxyethyl acetate 4.12
    2-ethylhexyl acetate 0.52
    1,2,4-trichlorobenzene 1.04
    4-methylpyridine 2.84
    dibutyl ether 0.32
    2,6-dimethyl-4-heptanol 0.17
    DEF 5.39
    dimethyl isosorbide 6.79
    tetrachloroethylene 3.76
    eugenol 2.69
    triacetin 3.14
    span 80 3.68
    1,4-butanediol 2.84
    1,1-dichloroethane 1.21
    2-methyl-1-pentanol 0.54
    methyl formate 16.62
    2-methyl-1-butanol 0.8
    n-decane 0.03
    butyronitrile 0.76
    3,7-dimethyl-1-octanol 0.34
    1-chlorooctane 0.18
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 2.71
    tetrahydropyran 3.64
    tert-amyl methyl ether 0.72
    2,5,8-trioxanonane 6.74
    1-hexene 0.13
    2-isopropoxyethanol 3.89
    2,2,2-trifluoroethanol 10.94
    methyl butyrate 1.5

    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