5-Formyl-2,3-dihydroxyphenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside

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  • Identifiers

    CAS number
    115355-99-2

    Molecular formula
    C20H20O13

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 83.61%
    Phenolic 23.16%
    Burnt 20.92%
    Vanilla 20.89%
    Savory 19.23%
    Milky 18.98%
    Balsamic 17.32%
    Bitter 15.44%
    Smoky 15.39%
    Spicy 14.28%

     

    Flavor
    Bitter 80.58%
    Odorless 39.53%
    Bland 35.43%
    Sweet-like 26.17%
    Very mild 24.15%
    Mild 20.61%
    Eugenol 20.08%
    Cedarleaf 19.97%
    Parsley 19.89%
    Lovage 19.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    7.78 (neutral)

    Molecular weight
    468.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2857°C

    Flash point

    • 295.65 ˚C est.

  • Synonyms

    • DTXSID801130115
    • 3,4-Dihydroxy-5-[[6-O-(3,4,5-trihydroxybenzoyl)-I(2)-D-glucopyranosyl]oxy]benzaldehyde
    • 5-Formyl-2,3-dihydroxyphenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside
    • 115355-99-2
    • 115355-99-2

  • Applications

    5-Formyl-2,3-dihydroxyphenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside (CAS 115355-99-2) is a polyphenolic glycoside that may be used as an intermediate in the synthesis of polyphenol-derived compounds; it is commonly evaluated for antioxidant activity and can be incorporated as a cosmetic ingredient or stabilizer in personal care formulations; it may also function as an antioxidant or functional additive in polymer and coating formulations to improve stability; and it can serve as a scaffold or precursor in fragrance or flavor chemistry where polyphenolic motifs are relevant.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 38.78
    methanol 38.52
    isopropanol 24.86
    water 5.3
    ethyl acetate 15.92
    n-propanol 26.77
    acetone 42.26
    n-butanol 12.02
    acetonitrile 14.22
    DMF 203.98
    toluene 0.72
    isobutanol 5.75
    1,4-dioxane 42.39
    methyl acetate 20.23
    THF 90.34
    2-butanone 22.11
    n-pentanol 3.67
    sec-butanol 14.73
    n-hexane 0.05
    ethylene glycol 133.5
    NMP 104.66
    cyclohexane 0.21
    DMSO 641.16
    n-butyl acetate 1.17
    n-octanol 3.0
    chloroform 0.36
    n-propyl acetate 2.35
    acetic acid 175.68
    dichloromethane 0.55
    cyclohexanone 10.69
    propylene glycol 124.38
    isopropyl acetate 5.34
    DMAc 200.8
    2-ethoxyethanol 129.28
    isopentanol 3.82
    n-heptane 0.22
    ethyl formate 10.91
    1,2-dichloroethane 1.01
    n-hexanol 1.62
    2-methoxyethanol 406.46
    isobutyl acetate 0.37
    tetrachloromethane 0.09
    n-pentyl acetate 1.95
    transcutol 67.21
    n-heptanol 3.17
    ethylbenzene 0.19
    MIBK 2.47
    2-propoxyethanol 35.75
    tert-butanol 14.27
    MTBE 4.23
    2-butoxyethanol 18.03
    propionic acid 35.64
    o-xylene 0.55
    formic acid 248.78
    diethyl ether 8.91
    m-xylene 0.34
    p-xylene 0.18
    chlorobenzene 0.14
    dimethyl carbonate 25.27
    n-octane 0.16
    formamide 373.46
    cyclopentanone 34.7
    2-pentanone 12.78
    anisole 1.72
    cyclopentyl methyl ether 11.54
    gamma-butyrolactone 55.71
    1-methoxy-2-propanol 192.66
    pyridine 13.57
    3-pentanone 7.27
    furfural 25.77
    n-dodecane 0.11
    diethylene glycol 75.16
    diisopropyl ether 0.86
    tert-amyl alcohol 9.33
    acetylacetone 27.71
    n-hexadecane 0.12
    acetophenone 2.05
    methyl propionate 24.17
    isopentyl acetate 0.61
    trichloroethylene 1.47
    n-nonanol 3.01
    cyclohexanol 7.02
    benzyl alcohol 3.17
    2-ethylhexanol 0.63
    isooctanol 1.52
    dipropyl ether 3.75
    1,2-dichlorobenzene 0.11
    ethyl lactate 7.77
    propylene carbonate 7.61
    n-methylformamide 117.84
    2-pentanol 6.55
    n-pentane 0.14
    1-propoxy-2-propanol 18.19
    1-methoxy-2-propyl acetate 6.56
    2-(2-methoxypropoxy) propanol 12.83
    mesitylene 0.18
    ε-caprolactone 13.97
    p-cymene 0.17
    epichlorohydrin 29.46
    1,1,1-trichloroethane 0.24
    2-aminoethanol 136.07
    morpholine-4-carbaldehyde 132.05
    sulfolane 90.7
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 20.3
    n-hexyl acetate 2.36
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 24.99
    sec-butyl acetate 0.99
    tert-butyl acetate 4.39
    decalin 0.04
    glycerin 294.86
    diglyme 46.03
    acrylic acid 45.61
    isopropyl myristate 0.92
    n-butyric acid 23.86
    acetyl acetate 6.36
    di(2-ethylhexyl) phthalate 0.9
    ethyl propionate 3.37
    nitromethane 261.57
    1,2-diethoxyethane 7.73
    benzonitrile 0.82
    trioctyl phosphate 1.09
    1-bromopropane 0.44
    gamma-valerolactone 97.12
    n-decanol 2.07
    triethyl phosphate 1.04
    4-methyl-2-pentanol 1.37
    propionitrile 4.52
    vinylene carbonate 5.78
    1,1,2-trichlorotrifluoroethane 45.1
    DMS 3.33
    cumene 0.1
    2-octanol 1.89
    2-hexanone 1.91
    octyl acetate 1.88
    limonene 0.33
    1,2-dimethoxyethane 53.7
    ethyl orthosilicate 1.01
    tributyl phosphate 0.77
    diacetone alcohol 23.51
    N,N-dimethylaniline 1.27
    acrylonitrile 9.51
    aniline 4.08
    1,3-propanediol 129.27
    bromobenzene 0.09
    dibromomethane 0.23
    1,1,2,2-tetrachloroethane 1.57
    2-methyl-cyclohexyl acetate 0.66
    tetrabutyl urea 2.24
    diisobutyl methanol 0.51
    2-phenylethanol 1.55
    styrene 0.22
    dioctyl adipate 1.82
    dimethyl sulfate 42.46
    ethyl butyrate 1.71
    methyl lactate 56.48
    butyl lactate 4.27
    diethyl carbonate 1.07
    propanediol butyl ether 21.13
    triethyl orthoformate 2.12
    p-tert-butyltoluene 0.2
    methyl 4-tert-butylbenzoate 4.16
    morpholine 88.73
    tert-butylamine 2.64
    n-dodecanol 1.39
    dimethoxymethane 124.34
    ethylene carbonate 5.17
    cyrene 17.85
    2-ethoxyethyl acetate 5.85
    2-ethylhexyl acetate 0.4
    1,2,4-trichlorobenzene 0.28
    4-methylpyridine 5.2
    dibutyl ether 2.0
    2,6-dimethyl-4-heptanol 0.51
    DEF 30.9
    dimethyl isosorbide 11.74
    tetrachloroethylene 0.92
    eugenol 4.66
    triacetin 5.59
    span 80 10.98
    1,4-butanediol 29.56
    1,1-dichloroethane 0.46
    2-methyl-1-pentanol 1.26
    methyl formate 70.33
    2-methyl-1-butanol 4.38
    n-decane 0.22
    butyronitrile 2.8
    3,7-dimethyl-1-octanol 0.96
    1-chlorooctane 0.49
    1-chlorotetradecane 0.19
    n-nonane 0.21
    undecane 0.15
    tert-butylcyclohexane 0.02
    cyclooctane 0.11
    cyclopentanol 17.19
    tetrahydropyran 15.46
    tert-amyl methyl ether 4.52
    2,5,8-trioxanonane 31.0
    1-hexene 0.18
    2-isopropoxyethanol 31.15
    2,2,2-trifluoroethanol 57.32
    methyl butyrate 3.98

    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