beta-D-Glucopyranose, 2-((2E)-3-phenyl-2-propenoate) 1-(3,4,5-trihydroxybenzoate)

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  • Identifiers

    CAS number
    56994-83-3

    Molecular formula
    C22H22O11

    SMILES
    C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 78.56%
    Balsamic 26.0%
    Vanilla 20.34%
    Savory 19.79%
    Milky 19.4%
    Bitter 18.55%
    Spicy 18.31%
    Phenolic 17.88%
    Burnt 16.59%
    Clean 15.92%

     

    Flavor
    Bitter 79.51%
    Odorless 40.83%
    Bland 32.35%
    Sweet-like 23.81%
    Very mild 23.24%
    Mild 20.29%
    Lovage 19.55%
    Cedarleaf 19.44%
    Ethyl benzoate 19.4%
    Parsley 19.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.06 (neutral)

    Molecular weight
    462.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1942°C

    Flash point

    • 269.31 ˚C est.

  • Synonyms

    • 56994-83-3
    • DTXSID101136867
    • beta-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate)
    • beta-D-Glucopyranose, 2-((2E)-3-phenyl-2-propenoate) 1-(3,4,5-trihydroxybenzoate)
    • RefChem:1079654
    • DTXCID601568481
    • 2-Cinnamoyl-1-galloylglucose
    • 1-O-Galloyl-2-O-cinnamoyl-glucose
    • 1-O-Galloyl-2-O-cinnamoylglucose
    • [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate
    • 791836-69-6
    • 1-O-galloyl-2-O-cinnamoyl-beta-d-glucose
    • 2-O-cinnamoyl-1-O-galloyl-beta-D-glucose
    • HY-N7963
    • AKOS040759417
    • FS-8217
    • 2-O-cinnamoyl-1-O-galloy-beta-D-glucose
    • CS-0138892
    • 2-O-cinnamoyl-1-O-galloyl-beta-D-glucopyranoside
    • | cent-D-glucopyranose 2-(3-phenyl-2-propenoate) 1-(3,4,5-trihydroxybenzoate)
    • 2-O-[(2E)-3-Phenylprop-2-enoyl]-1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose
    • I(2)-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate)
    • [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate
    • 56994-83-3

  • Applications

    beta-D-Glucopyranose, 2-((2E)-3-phenyl-2-propenoate) 1-(3,4,5-trihydroxybenzoate) (CAS 56994-83-3) may be used as an intermediate in the synthesis of polyphenol glycosides for pharmaceutical or cosmetic research; may be used as an antioxidant and skin-conditioning component in cosmetics/personal care formulations; may serve as a fragrance-related ingredient or fixative in perfumery; may be evaluated as a UV-stabilizing or oxidative-stability additive in coatings, inks, and polymer systems; may function as a functional additive in polymer/plastic formulations to improve compatibility and stability; may be studied as a chemical scaffold in pharmaceutical formulation development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 246.99
    methanol 278.36
    isopropanol 235.01
    water 7.47
    ethyl acetate 215.98
    n-propanol 200.32
    acetone 807.25
    n-butanol 99.48
    acetonitrile 174.64
    DMF 643.83
    toluene 6.65
    isobutanol 56.35
    1,4-dioxane 299.86
    methyl acetate 258.6
    THF 757.72
    2-butanone 310.83
    n-pentanol 38.11
    sec-butanol 124.34
    n-hexane 0.35
    ethylene glycol 302.48
    NMP 257.95
    cyclohexane 1.56
    DMSO 3090.2
    n-butyl acetate 7.82
    n-octanol 12.3
    chloroform 7.75
    n-propyl acetate 21.91
    acetic acid 975.68
    dichloromethane 11.56
    cyclohexanone 118.6
    propylene glycol 303.36
    isopropyl acetate 72.4
    DMAc 810.1
    2-ethoxyethanol 464.95
    isopentanol 35.6
    n-heptane 0.87
    ethyl formate 91.46
    1,2-dichloroethane 22.95
    n-hexanol 11.64
    2-methoxyethanol 1298.02
    isobutyl acetate 3.72
    tetrachloromethane 1.2
    n-pentyl acetate 10.2
    transcutol 201.79
    n-heptanol 11.55
    ethylbenzene 1.49
    MIBK 30.95
    2-propoxyethanol 115.99
    tert-butanol 152.65
    MTBE 50.72
    2-butoxyethanol 51.28
    propionic acid 224.71
    o-xylene 4.03
    formic acid 583.49
    diethyl ether 97.74
    m-xylene 2.74
    p-xylene 1.53
    chlorobenzene 2.41
    dimethyl carbonate 159.87
    n-octane 0.67
    formamide 1086.17
    cyclopentanone 329.5
    2-pentanone 173.89
    anisole 15.0
    cyclopentyl methyl ether 91.47
    gamma-butyrolactone 347.7
    1-methoxy-2-propanol 649.49
    pyridine 99.26
    3-pentanone 94.65
    furfural 108.24
    n-dodecane 0.57
    diethylene glycol 170.82
    diisopropyl ether 9.16
    tert-amyl alcohol 83.67
    acetylacetone 313.31
    n-hexadecane 0.64
    acetophenone 15.06
    methyl propionate 218.67
    isopentyl acetate 4.12
    trichloroethylene 27.6
    n-nonanol 12.33
    cyclohexanol 56.26
    benzyl alcohol 23.09
    2-ethylhexanol 3.37
    isooctanol 6.15
    dipropyl ether 18.71
    1,2-dichlorobenzene 1.43
    ethyl lactate 28.19
    propylene carbonate 45.29
    n-methylformamide 469.3
    2-pentanol 53.0
    n-pentane 1.07
    1-propoxy-2-propanol 55.01
    1-methoxy-2-propyl acetate 30.45
    2-(2-methoxypropoxy) propanol 37.42
    mesitylene 1.36
    ε-caprolactone 94.84
    p-cymene 0.92
    epichlorohydrin 286.92
    1,1,1-trichloroethane 7.72
    2-aminoethanol 370.55
    morpholine-4-carbaldehyde 328.8
    sulfolane 392.13
    2,2,4-trimethylpentane 0.32
    2-methyltetrahydrofuran 196.18
    n-hexyl acetate 13.25
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 72.58
    sec-butyl acetate 10.71
    tert-butyl acetate 46.46
    decalin 0.25
    glycerin 531.57
    diglyme 137.98
    acrylic acid 215.77
    isopropyl myristate 5.38
    n-butyric acid 176.22
    acetyl acetate 88.17
    di(2-ethylhexyl) phthalate 3.92
    ethyl propionate 30.5
    nitromethane 1534.6
    1,2-diethoxyethane 39.38
    benzonitrile 6.73
    trioctyl phosphate 4.6
    1-bromopropane 8.12
    gamma-valerolactone 413.92
    n-decanol 9.1
    triethyl phosphate 4.43
    4-methyl-2-pentanol 10.99
    propionitrile 56.04
    vinylene carbonate 32.77
    1,1,2-trichlorotrifluoroethane 171.4
    DMS 16.4
    cumene 0.73
    2-octanol 7.62
    2-hexanone 25.27
    octyl acetate 9.85
    limonene 1.83
    1,2-dimethoxyethane 240.89
    ethyl orthosilicate 4.39
    tributyl phosphate 3.72
    diacetone alcohol 141.84
    N,N-dimethylaniline 7.49
    acrylonitrile 78.93
    aniline 33.46
    1,3-propanediol 492.24
    bromobenzene 1.37
    dibromomethane 5.45
    1,1,2,2-tetrachloroethane 23.68
    2-methyl-cyclohexyl acetate 3.84
    tetrabutyl urea 8.45
    diisobutyl methanol 2.73
    2-phenylethanol 9.3
    styrene 1.91
    dioctyl adipate 9.03
    dimethyl sulfate 195.09
    ethyl butyrate 9.68
    methyl lactate 199.57
    butyl lactate 11.85
    diethyl carbonate 5.29
    propanediol butyl ether 50.17
    triethyl orthoformate 8.39
    p-tert-butyltoluene 1.01
    methyl 4-tert-butylbenzoate 15.23
    morpholine 449.26
    tert-butylamine 28.63
    n-dodecanol 6.61
    dimethoxymethane 625.19
    ethylene carbonate 36.05
    cyrene 47.84
    2-ethoxyethyl acetate 28.63
    2-ethylhexyl acetate 2.41
    1,2,4-trichlorobenzene 3.25
    4-methylpyridine 42.43
    dibutyl ether 10.63
    2,6-dimethyl-4-heptanol 2.73
    DEF 157.88
    dimethyl isosorbide 34.08
    tetrachloroethylene 12.15
    eugenol 13.89
    triacetin 21.56
    span 80 28.5
    1,4-butanediol 117.54
    1,1-dichloroethane 15.8
    2-methyl-1-pentanol 13.62
    methyl formate 353.35
    2-methyl-1-butanol 37.65
    n-decane 1.07
    butyronitrile 34.51
    3,7-dimethyl-1-octanol 5.5
    1-chlorooctane 2.95
    1-chlorotetradecane 1.25
    n-nonane 0.93
    undecane 0.75
    tert-butylcyclohexane 0.15
    cyclooctane 0.64
    cyclopentanol 138.57
    tetrahydropyran 168.41
    tert-amyl methyl ether 38.02
    2,5,8-trioxanonane 96.44
    1-hexene 1.65
    2-isopropoxyethanol 137.7
    2,2,2-trifluoroethanol 261.6
    methyl butyrate 31.61

    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