1,4-Di-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose

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  • Identifiers

    CAS number
    103744-87-2

    Molecular formula
    C34H26O22

    SMILES
    C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 82.56%
    Phenolic 32.52%
    Burnt 23.4%
    Balsamic 18.61%
    Savory 15.63%
    Smoky 15.57%
    Spicy 14.09%
    Milky 13.73%
    Vanilla 13.45%
    Bitter 13.15%

     

    Flavor
    Bitter 88.8%
    Odorless 36.47%
    Bland 33.33%
    Sweet-like 24.31%
    Very mild 21.19%
    Cedarleaf 19.94%
    Lovage 19.42%
    Parsley 19.41%
    Eugenol 19.33%
    Nitrile 19.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.2 (neutral)

    Molecular weight
    786.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6020°C

    Flash point

    • 307.12 ˚C est.

  • Synonyms

    • 103744-87-2
    • DTXSID001102376
    • 1,4-Di-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose
    • I(2)-D-Glucopyranose, cyclic 3,6-[(1R)-4,4a(2),5,5a(2),6,6a(2)-hexahydroxy[1,1a(2)-biphenyl]-2,2a(2)-dicarboxylate] 1,4-bis(3,4,5-trihydroxybenzoate)
    • 103744-87-2

  • Applications

    1,4-Di-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose (CAS 103744-87-2) is an ellagitannin with a polyphenolic structure that may be used as a natural antioxidant and stabilizer in cosmetics, personal care, and food-processing formulations, helping to scavenge free radicals and protect product integrity; it can also function as a crosslinking/functionalizable polyphenol in polymer, coating, and adhesive formulations, contributing to resin formation and enhancing material durability; in pharmaceutical and natural product research contexts, it is often evaluated as an intermediate for the synthesis of ellagitannin-derived scaffolds; and in industrial manufacturing, coatings and inks, it may serve as a natural tannin-based additive or precursor for more environmentally friendly formulations. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.61
    methanol 6.25
    isopropanol 3.85
    water 0.36
    ethyl acetate 3.94
    n-propanol 4.16
    acetone 9.76
    n-butanol 1.86
    acetonitrile 2.37
    DMF 111.45
    toluene 0.71
    isobutanol 1.58
    1,4-dioxane 22.21
    methyl acetate 8.54
    THF 46.07
    2-butanone 7.28
    n-pentanol 1.18
    sec-butanol 2.77
    n-hexane 0.03
    ethylene glycol 17.95
    NMP 76.73
    cyclohexane 0.07
    DMSO 87.22
    n-butyl acetate 1.31
    n-octanol 1.86
    chloroform 1.02
    n-propyl acetate 1.87
    acetic acid 31.43
    dichloromethane 1.16
    cyclohexanone 4.76
    propylene glycol 19.15
    isopropyl acetate 2.3
    DMAc 91.54
    2-ethoxyethanol 26.5
    isopentanol 0.86
    n-heptane 0.08
    ethyl formate 3.41
    1,2-dichloroethane 1.05
    n-hexanol 0.66
    2-methoxyethanol 65.45
    isobutyl acetate 0.55
    tetrachloromethane 0.15
    n-pentyl acetate 2.36
    transcutol 29.85
    n-heptanol 1.53
    ethylbenzene 0.2
    MIBK 1.12
    2-propoxyethanol 15.27
    tert-butanol 2.95
    MTBE 2.15
    2-butoxyethanol 11.25
    propionic acid 10.72
    o-xylene 0.46
    formic acid 31.61
    diethyl ether 2.69
    m-xylene 0.33
    p-xylene 0.21
    chlorobenzene 0.21
    dimethyl carbonate 13.25
    n-octane 0.07
    formamide 40.36
    cyclopentanone 16.94
    2-pentanone 3.49
    anisole 1.55
    cyclopentyl methyl ether 5.94
    gamma-butyrolactone 31.13
    1-methoxy-2-propanol 44.1
    pyridine 9.25
    3-pentanone 3.05
    furfural 17.01
    n-dodecane 0.06
    diethylene glycol 20.76
    diisopropyl ether 0.42
    tert-amyl alcohol 2.37
    acetylacetone 9.06
    n-hexadecane 0.07
    acetophenone 1.87
    methyl propionate 8.83
    isopentyl acetate 0.75
    trichloroethylene 2.59
    n-nonanol 1.92
    cyclohexanol 1.68
    benzyl alcohol 2.15
    2-ethylhexanol 0.34
    isooctanol 0.9
    dipropyl ether 1.94
    1,2-dichlorobenzene 0.17
    ethyl lactate 4.21
    propylene carbonate 5.39
    n-methylformamide 31.12
    2-pentanol 1.21
    n-pentane 0.05
    1-propoxy-2-propanol 10.89
    1-methoxy-2-propyl acetate 5.92
    2-(2-methoxypropoxy) propanol 7.86
    mesitylene 0.15
    ε-caprolactone 7.1
    p-cymene 0.17
    epichlorohydrin 15.65
    1,1,1-trichloroethane 0.4
    2-aminoethanol 16.63
    morpholine-4-carbaldehyde 84.8
    sulfolane 45.75
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 8.44
    n-hexyl acetate 2.6
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 13.37
    sec-butyl acetate 0.91
    tert-butyl acetate 2.33
    decalin 0.02
    glycerin 53.1
    diglyme 26.09
    acrylic acid 16.54
    isopropyl myristate 0.9
    n-butyric acid 4.82
    acetyl acetate 2.87
    di(2-ethylhexyl) phthalate 0.93
    ethyl propionate 2.15
    nitromethane 52.69
    1,2-diethoxyethane 5.48
    benzonitrile 0.8
    trioctyl phosphate 0.91
    1-bromopropane 0.37
    gamma-valerolactone 55.03
    n-decanol 1.27
    triethyl phosphate 0.99
    4-methyl-2-pentanol 0.44
    propionitrile 1.72
    vinylene carbonate 5.23
    1,1,2-trichlorotrifluoroethane 26.77
    DMS 3.91
    cumene 0.1
    2-octanol 1.11
    2-hexanone 1.44
    octyl acetate 1.77
    limonene 0.25
    1,2-dimethoxyethane 23.92
    ethyl orthosilicate 0.96
    tributyl phosphate 0.69
    diacetone alcohol 7.66
    N,N-dimethylaniline 1.3
    acrylonitrile 3.75
    aniline 2.22
    1,3-propanediol 16.26
    bromobenzene 0.15
    dibromomethane 0.45
    1,1,2,2-tetrachloroethane 2.16
    2-methyl-cyclohexyl acetate 0.73
    tetrabutyl urea 2.05
    diisobutyl methanol 0.26
    2-phenylethanol 1.15
    styrene 0.26
    dioctyl adipate 1.73
    dimethyl sulfate 27.6
    ethyl butyrate 1.41
    methyl lactate 19.67
    butyl lactate 3.99
    diethyl carbonate 1.02
    propanediol butyl ether 13.5
    triethyl orthoformate 1.97
    p-tert-butyltoluene 0.2
    methyl 4-tert-butylbenzoate 3.68
    morpholine 33.26
    tert-butylamine 0.8
    n-dodecanol 0.83
    dimethoxymethane 43.86
    ethylene carbonate 3.66
    cyrene 9.48
    2-ethoxyethyl acetate 6.58
    2-ethylhexyl acetate 0.59
    1,2,4-trichlorobenzene 0.44
    4-methylpyridine 4.06
    dibutyl ether 1.34
    2,6-dimethyl-4-heptanol 0.26
    DEF 10.43
    dimethyl isosorbide 8.86
    tetrachloroethylene 1.3
    eugenol 3.59
    triacetin 5.76
    span 80 7.73
    1,4-butanediol 5.25
    1,1-dichloroethane 0.61
    2-methyl-1-pentanol 0.51
    methyl formate 22.05
    2-methyl-1-butanol 1.08
    n-decane 0.12
    butyronitrile 0.95
    3,7-dimethyl-1-octanol 0.63
    1-chlorooctane 0.36
    1-chlorotetradecane 0.14
    n-nonane 0.1
    undecane 0.08
    tert-butylcyclohexane 0.01
    cyclooctane 0.04
    cyclopentanol 4.51
    tetrahydropyran 5.97
    tert-amyl methyl ether 2.03
    2,5,8-trioxanonane 16.4
    1-hexene 0.12
    2-isopropoxyethanol 9.97
    2,2,2-trifluoroethanol 13.23
    methyl butyrate 2.46

    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