4-[[[2-(5-Carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoyl]oxy]methyl]-2,6-dihydroxyphenyl I(2)-D-glucopyranoside

Overview IFRA Request a quote

  • Identifiers

    CAS number
    68735-76-2

    Molecular formula
    C27H26O18

    SMILES
    C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3OC4=CC(=CC(=C4O)O)C(=O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 82.46%
    Phenolic 26.31%
    Balsamic 20.43%
    Burnt 20.07%
    Savory 18.31%
    Vanilla 17.81%
    Milky 17.43%
    Smoky 15.77%
    Clean 13.97%
    Bitter 13.62%

     

    Flavor
    Bitter 74.9%
    Odorless 45.58%
    Bland 39.35%
    Sweet-like 27.15%
    Very mild 25.36%
    Mild 24.35%
    Eugenol 20.65%
    Parsley 20.04%
    Cedarleaf 19.91%
    Lovage 19.21%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    8.69 (weak base)

    Molecular weight
    638.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4970°C

    Flash point

    • 332.58 ˚C est.

  • Synonyms

    • DTXSID701106636
    • 4-[[[2-(5-Carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoyl]oxy]methyl]-2,6-dihydroxyphenyl I(2)-D-glucopyranoside
    • 68735-76-2
    • 68735-76-2

  • Applications

    4-[[[2-(5-Carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoyl]oxy]methyl]-2,6-dihydroxyphenyl I(2)-D-glucopyranoside, CAS number: 68735-76-2, can serve as an intermediate in the synthesis of polyphenolic compounds for pharmaceuticals and nutraceuticals; it may act as an antioxidant and metal chelator in cosmetics and personal care formulations; due to its multiple phenolic groups and glycoside moiety, it can function as a stabilizer or functional additive in coatings, inks, and polymer systems to improve oxidative and thermal stability; its hydrophilic sugar component facilitates formulation in aqueous systems, enabling use in cleaning formulations and household products within regulatory limits; and it may be evaluated as a precursor or building block in specialty adhesives and polymer blends where polyphenol content is advantageous.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 81.07
    methanol 64.12
    isopropanol 58.99
    water 2.8
    ethyl acetate 40.88
    n-propanol 57.41
    acetone 139.24
    n-butanol 22.75
    acetonitrile 27.36
    DMF 347.08
    toluene 2.31
    isobutanol 15.05
    1,4-dioxane 122.54
    methyl acetate 64.3
    THF 293.96
    2-butanone 74.94
    n-pentanol 9.99
    sec-butanol 31.91
    n-hexane 0.11
    ethylene glycol 138.41
    NMP 199.47
    cyclohexane 0.44
    DMSO 869.46
    n-butyl acetate 3.69
    n-octanol 6.72
    chloroform 2.81
    n-propyl acetate 8.36
    acetic acid 378.68
    dichloromethane 3.85
    cyclohexanone 33.86
    propylene glycol 166.02
    isopropyl acetate 15.54
    DMAc 313.76
    2-ethoxyethanol 174.47
    isopentanol 7.51
    n-heptane 0.28
    ethyl formate 27.14
    1,2-dichloroethane 5.28
    n-hexanol 3.65
    2-methoxyethanol 439.63
    isobutyl acetate 1.43
    tetrachloromethane 0.43
    n-pentyl acetate 6.52
    transcutol 103.69
    n-heptanol 5.82
    ethylbenzene 0.5
    MIBK 6.69
    2-propoxyethanol 59.73
    tert-butanol 31.5
    MTBE 13.43
    2-butoxyethanol 33.05
    propionic acid 75.91
    o-xylene 1.23
    formic acid 268.91
    diethyl ether 23.02
    m-xylene 0.86
    p-xylene 0.45
    chlorobenzene 0.68
    dimethyl carbonate 50.93
    n-octane 0.24
    formamide 350.01
    cyclopentanone 114.78
    2-pentanone 37.29
    anisole 4.44
    cyclopentyl methyl ether 29.71
    gamma-butyrolactone 148.54
    1-methoxy-2-propanol 254.61
    pyridine 41.36
    3-pentanone 21.51
    furfural 57.96
    n-dodecane 0.18
    diethylene glycol 87.61
    diisopropyl ether 2.09
    tert-amyl alcohol 20.06
    acetylacetone 73.55
    n-hexadecane 0.2
    acetophenone 5.08
    methyl propionate 58.98
    isopentyl acetate 1.58
    trichloroethylene 8.27
    n-nonanol 6.61
    cyclohexanol 12.84
    benzyl alcohol 8.03
    2-ethylhexanol 1.11
    isooctanol 2.82
    dipropyl ether 6.65
    1,2-dichlorobenzene 0.36
    ethyl lactate 12.66
    propylene carbonate 19.93
    n-methylformamide 181.61
    2-pentanol 12.05
    n-pentane 0.29
    1-propoxy-2-propanol 31.94
    1-methoxy-2-propyl acetate 14.07
    2-(2-methoxypropoxy) propanol 18.73
    mesitylene 0.37
    ε-caprolactone 35.78
    p-cymene 0.29
    epichlorohydrin 94.73
    1,1,1-trichloroethane 1.54
    2-aminoethanol 156.41
    morpholine-4-carbaldehyde 217.02
    sulfolane 200.1
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 60.85
    n-hexyl acetate 7.14
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 41.95
    sec-butyl acetate 3.3
    tert-butyl acetate 11.55
    decalin 0.06
    glycerin 303.93
    diglyme 71.17
    acrylic acid 88.18
    isopropyl myristate 2.15
    n-butyric acid 46.69
    acetyl acetate 18.49
    di(2-ethylhexyl) phthalate 1.66
    ethyl propionate 9.21
    nitromethane 471.07
    1,2-diethoxyethane 17.61
    benzonitrile 2.16
    trioctyl phosphate 2.13
    1-bromopropane 2.05
    gamma-valerolactone 225.65
    n-decanol 4.54
    triethyl phosphate 1.49
    4-methyl-2-pentanol 2.41
    propionitrile 11.04
    vinylene carbonate 15.03
    1,1,2-trichlorotrifluoroethane 91.36
    DMS 7.67
    cumene 0.21
    2-octanol 3.76
    2-hexanone 7.93
    octyl acetate 4.8
    limonene 0.59
    1,2-dimethoxyethane 99.1
    ethyl orthosilicate 1.5
    tributyl phosphate 1.48
    diacetone alcohol 41.41
    N,N-dimethylaniline 2.75
    acrylonitrile 19.44
    aniline 10.59
    1,3-propanediol 150.43
    bromobenzene 0.39
    dibromomethane 1.66
    1,1,2,2-tetrachloroethane 7.33
    2-methyl-cyclohexyl acetate 1.34
    tetrabutyl urea 4.22
    diisobutyl methanol 0.75
    2-phenylethanol 3.24
    styrene 0.65
    dioctyl adipate 3.94
    dimethyl sulfate 80.07
    ethyl butyrate 3.69
    methyl lactate 79.55
    butyl lactate 8.55
    diethyl carbonate 1.88
    propanediol butyl ether 39.92
    triethyl orthoformate 3.64
    p-tert-butyltoluene 0.33
    methyl 4-tert-butylbenzoate 7.11
    morpholine 202.39
    tert-butylamine 5.84
    n-dodecanol 2.92
    dimethoxymethane 207.09
    ethylene carbonate 13.58
    cyrene 27.54
    2-ethoxyethyl acetate 17.35
    2-ethylhexyl acetate 1.02
    1,2,4-trichlorobenzene 0.91
    4-methylpyridine 16.01
    dibutyl ether 4.21
    2,6-dimethyl-4-heptanol 0.75
    DEF 51.37
    dimethyl isosorbide 17.19
    tetrachloroethylene 4.08
    eugenol 6.73
    triacetin 11.25
    span 80 20.39
    1,4-butanediol 42.79
    1,1-dichloroethane 3.34
    2-methyl-1-pentanol 3.18
    methyl formate 132.02
    2-methyl-1-butanol 9.23
    n-decane 0.37
    butyronitrile 7.05
    3,7-dimethyl-1-octanol 1.95
    1-chlorooctane 1.16
    1-chlorotetradecane 0.41
    n-nonane 0.34
    undecane 0.25
    tert-butylcyclohexane 0.04
    cyclooctane 0.18
    cyclopentanol 38.35
    tetrahydropyran 49.14
    tert-amyl methyl ether 10.7
    2,5,8-trioxanonane 46.95
    1-hexene 0.48
    2-isopropoxyethanol 53.91
    2,2,2-trifluoroethanol 100.48
    methyl butyrate 11.15

    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