4H-1-Benzopyran-4-one, 2-(4-(3-beta-D-glucopyranosyl-2,4,6-trihydroxy-5-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)phenoxy)phenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    77782-91-3

    Molecular formula
    C36H32O15

    SMILES
    C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C(=C(C(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 71.31%
    Phenolic 32.18%
    Vanilla 28.93%
    Spicy 25.1%
    Balsamic 23.18%
    Sweet 21.98%
    Savory 21.73%
    Bitter 21.53%
    Milky 20.26%
    Burnt 19.77%

     

    Flavor
    Bitter 93.44%
    Odorless 31.16%
    Bland 29.16%
    Sweet-like 22.53%
    Cedarleaf 20.21%
    Lovage 19.71%
    Parsley 19.27%
    Nitrile 19.0%
    Ethyl benzoate 18.18%
    Heather 18.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.83 (weak base)

    Molecular weight
    704.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5933°C

    Flash point

    • 314.9 ˚C est.

  • Synonyms

    • Occidentoside
    • 77782-91-3
    • SCHEMBL29373618
    • (2S)-5,7-Dihydroxy-2-[4-[2,4,6-Trihydroxy-3-[(E)-3-(4-Hydroxyphenyl)Prop-2-Enoyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Phenoxy]Phenyl]Chroman-4-One
    • 4H-1-Benzopyran-4-one, 2-(4-(3-beta-D-glucopyranosyl-2,4,6-trihydroxy-5-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)phenoxy)phenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-
    • 77782-91-3

  • Applications

    Chemical name: 4H-1-Benzopyran-4-one, 2-(4-(3-beta-D-glucopyranosyl-2,4,6-trihydroxy-5-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)phenoxy)phenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-; CAS 77782-91-3. Given its glycosylated polyphenolic structure, this compound is commonly evaluated as an antioxidant and as a scaffold for natural product–derived research. Reported real-world applications span: acting as an antioxidant stabilizer in cosmetics and personal care formulations; providing antioxidant benefits in food processing or packaging (subject to local regulatory limits); serving as an intermediate or building block in pharmaceutical or agrochemical development; and being explored as a stabilizer or functional additive in polymers, coatings, and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.8
    methanol 14.48
    isopropanol 0.61
    water 0.02
    ethyl acetate 1.65
    n-propanol 2.42
    acetone 4.07
    n-butanol 1.27
    acetonitrile 0.84
    DMF 74.34
    toluene 0.23
    isobutanol 0.64
    1,4-dioxane 7.37
    methyl acetate 2.76
    THF 18.09
    2-butanone 4.63
    n-pentanol 0.45
    sec-butanol 0.8
    n-hexane 0.0
    ethylene glycol 7.04
    NMP 61.27
    cyclohexane 0.01
    DMSO 77.22
    n-butyl acetate 0.38
    n-octanol 0.33
    chloroform 0.91
    n-propyl acetate 0.54
    acetic acid 17.21
    dichloromethane 1.16
    cyclohexanone 5.48
    propylene glycol 11.25
    isopropyl acetate 0.6
    DMAc 56.73
    2-ethoxyethanol 11.36
    isopentanol 0.44
    n-heptane 0.01
    ethyl formate 3.68
    1,2-dichloroethane 0.87
    n-hexanol 0.18
    2-methoxyethanol 47.59
    isobutyl acetate 0.16
    tetrachloromethane 0.07
    n-pentyl acetate 0.55
    transcutol 12.25
    n-heptanol 0.32
    ethylbenzene 0.05
    MIBK 0.59
    2-propoxyethanol 7.51
    tert-butanol 0.37
    MTBE 0.28
    2-butoxyethanol 3.98
    propionic acid 5.13
    o-xylene 0.11
    formic acid 27.98
    diethyl ether 0.55
    m-xylene 0.09
    p-xylene 0.04
    chlorobenzene 0.16
    dimethyl carbonate 4.97
    n-octane 0.01
    formamide 24.66
    cyclopentanone 15.37
    2-pentanone 2.24
    anisole 0.51
    cyclopentyl methyl ether 1.42
    gamma-butyrolactone 19.95
    1-methoxy-2-propanol 20.56
    pyridine 4.99
    3-pentanone 1.71
    furfural 17.92
    n-dodecane 0.0
    diethylene glycol 11.54
    diisopropyl ether 0.04
    tert-amyl alcohol 0.47
    acetylacetone 5.49
    n-hexadecane 0.01
    acetophenone 0.74
    methyl propionate 4.04
    isopentyl acetate 0.24
    trichloroethylene 2.6
    n-nonanol 0.35
    cyclohexanol 0.59
    benzyl alcohol 0.97
    2-ethylhexanol 0.1
    isooctanol 0.19
    dipropyl ether 0.34
    1,2-dichlorobenzene 0.14
    ethyl lactate 2.03
    propylene carbonate 3.82
    n-methylformamide 30.45
    2-pentanol 0.33
    n-pentane 0.01
    1-propoxy-2-propanol 3.64
    1-methoxy-2-propyl acetate 2.09
    2-(2-methoxypropoxy) propanol 4.19
    mesitylene 0.04
    ε-caprolactone 5.7
    p-cymene 0.03
    epichlorohydrin 14.15
    1,1,1-trichloroethane 0.2
    2-aminoethanol 10.1
    morpholine-4-carbaldehyde 50.36
    sulfolane 50.91
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 2.48
    n-hexyl acetate 0.7
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.6
    sec-butyl acetate 0.23
    tert-butyl acetate 0.57
    decalin 0.0
    glycerin 39.13
    diglyme 11.48
    acrylic acid 9.95
    isopropyl myristate 0.2
    n-butyric acid 4.1
    acetyl acetate 1.16
    di(2-ethylhexyl) phthalate 0.41
    ethyl propionate 0.77
    nitromethane 34.78
    1,2-diethoxyethane 1.15
    benzonitrile 0.37
    trioctyl phosphate 0.33
    1-bromopropane 0.23
    gamma-valerolactone 58.02
    n-decanol 0.22
    triethyl phosphate 0.35
    4-methyl-2-pentanol 0.11
    propionitrile 0.9
    vinylene carbonate 4.67
    1,1,2-trichlorotrifluoroethane 32.65
    DMS 1.06
    cumene 0.02
    2-octanol 0.15
    2-hexanone 0.65
    octyl acetate 0.43
    limonene 0.06
    1,2-dimethoxyethane 11.31
    ethyl orthosilicate 0.29
    tributyl phosphate 0.31
    diacetone alcohol 3.21
    N,N-dimethylaniline 0.3
    acrylonitrile 2.51
    aniline 0.79
    1,3-propanediol 8.93
    bromobenzene 0.1
    dibromomethane 0.37
    1,1,2,2-tetrachloroethane 1.71
    2-methyl-cyclohexyl acetate 0.29
    tetrabutyl urea 0.71
    diisobutyl methanol 0.06
    2-phenylethanol 0.39
    styrene 0.07
    dioctyl adipate 0.63
    dimethyl sulfate 12.89
    ethyl butyrate 0.54
    methyl lactate 12.28
    butyl lactate 1.62
    diethyl carbonate 0.33
    propanediol butyl ether 5.42
    triethyl orthoformate 0.63
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.31
    morpholine 13.34
    tert-butylamine 0.08
    n-dodecanol 0.13
    dimethoxymethane 22.29
    ethylene carbonate 2.85
    cyrene 8.24
    2-ethoxyethyl acetate 1.86
    2-ethylhexyl acetate 0.16
    1,2,4-trichlorobenzene 0.28
    4-methylpyridine 1.82
    dibutyl ether 0.24
    2,6-dimethyl-4-heptanol 0.06
    DEF 5.78
    dimethyl isosorbide 5.96
    tetrachloroethylene 1.03
    eugenol 1.72
    triacetin 1.96
    span 80 3.6
    1,4-butanediol 1.99
    1,1-dichloroethane 0.3
    2-methyl-1-pentanol 0.22
    methyl formate 22.04
    2-methyl-1-butanol 0.63
    n-decane 0.01
    butyronitrile 0.54
    3,7-dimethyl-1-octanol 0.17
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 1.48
    tetrahydropyran 1.94
    tert-amyl methyl ether 0.35
    2,5,8-trioxanonane 7.76
    1-hexene 0.02
    2-isopropoxyethanol 2.74
    2,2,2-trifluoroethanol 5.45
    methyl butyrate 1.31

    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