Daidzein 4',7-diglucoside

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  • Identifiers

    CAS number
    53681-67-7

    Molecular formula
    C27H30O14

    SMILES
    C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 64.92%
    Sweet 43.04%
    Vanilla 35.9%
    Bitter 22.63%
    Phenolic 21.95%
    Milky 21.19%
    Creamy 20.1%
    Savory 19.18%
    Balsamic 19.06%
    Spicy 18.48%

     

    Flavor
    Bitter 80.34%
    Odorless 32.77%
    Bland 31.4%
    Sweet-like 27.91%
    Very mild 20.1%
    Cedarleaf 20.07%
    Very slight 19.38%
    Naphthalic 19.16%
    Parsley 19.08%
    Eugenol 18.98%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    7.33 (neutral)

    Molecular weight
    578.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5562°C

    Flash point

    • 315.32 ˚C est.

  • Synonyms

    • Daidzein-4,7-diglucoside
    • 53681-67-7
    • 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
    • DTXSID00201934
    • Daidzein 4',7-diglucoside
    • 7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one
    • RefChem:130763
    • DTXCID30124425
    • 7-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-(4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one
    • daidzein-4',7-diglucoside
    • Daidzein 7,4'-di-O-glucoside
    • daidzin 4'-O-glucoside
    • daidzein-4',7-O-glucoside
    • daidzein-4',7-O-diglucoside
    • orb1682858
    • SCHEMBL29198811
    • HY-N8831
    • AKOS040761561
    • FD69724
    • FS-8213
    • DA-52296
    • CS-0149143
    • 4-[7-(beta-D-Glucopyranosyloxy)-4-oxo-4H-1-benzopyran-3-yl]phenyl beta-D-glucopyranoside
    • 7-(?-D-Glucopyranosyloxy)-3-[4-(?-D-glucopyranosyloxy)phenyl]-4H-1-benzopyran-4-one
    • 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-
    • 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one
    • 53681-67-7

  • Applications

    Daidzein 4',7-diglucoside (CAS 53681-67-7) is a flavonoid glycoside commonly used as an intermediate and precursor in the synthesis of isoflavone derivatives; in practice, it may serve as a starting material for deglycosylation and enzymatic hydrolysis to yield daidzein for pharmaceutical and nutraceutical development; it may also function as a natural antioxidant component in cosmetic formulations; in materials science, it can serve as a source for glycosylated isoflavone derivatives or as an oxidative-stability additive for polymers; and it can act as a substrate for glycosidases in enzymatic studies and biocatalysis research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.41
    methanol 0.88
    isopropanol 0.15
    water 0.04
    ethyl acetate 0.01
    n-propanol 0.31
    acetone 0.1
    n-butanol 0.17
    acetonitrile 0.02
    DMF 1.79
    toluene 0.01
    isobutanol 0.08
    1,4-dioxane 0.72
    methyl acetate 0.03
    THF 1.64
    2-butanone 0.11
    n-pentanol 0.09
    sec-butanol 0.14
    n-hexane 0.0
    ethylene glycol 1.03
    NMP 1.55
    cyclohexane 0.0
    DMSO 4.4
    n-butyl acetate 0.01
    n-octanol 0.08
    chloroform 0.01
    n-propyl acetate 0.01
    acetic acid 0.52
    dichloromethane 0.01
    cyclohexanone 0.16
    propylene glycol 1.09
    isopropyl acetate 0.01
    DMAc 1.66
    2-ethoxyethanol 1.13
    isopentanol 0.06
    n-heptane 0.0
    ethyl formate 0.04
    1,2-dichloroethane 0.01
    n-hexanol 0.03
    2-methoxyethanol 3.57
    isobutyl acetate 0.0
    tetrachloromethane 0.0
    n-pentyl acetate 0.04
    transcutol 1.99
    n-heptanol 0.09
    ethylbenzene 0.0
    MIBK 0.02
    2-propoxyethanol 0.47
    tert-butanol 0.05
    MTBE 0.02
    2-butoxyethanol 0.63
    propionic acid 0.13
    o-xylene 0.01
    formic acid 1.69
    diethyl ether 0.04
    m-xylene 0.01
    p-xylene 0.0
    chlorobenzene 0.0
    dimethyl carbonate 0.04
    n-octane 0.0
    formamide 1.44
    cyclopentanone 0.34
    2-pentanone 0.05
    anisole 0.02
    cyclopentyl methyl ether 0.1
    gamma-butyrolactone 0.27
    1-methoxy-2-propanol 1.19
    pyridine 0.19
    3-pentanone 0.03
    furfural 0.35
    n-dodecane 0.0
    diethylene glycol 0.79
    diisopropyl ether 0.0
    tert-amyl alcohol 0.06
    acetylacetone 0.05
    n-hexadecane 0.0
    acetophenone 0.02
    methyl propionate 0.04
    isopentyl acetate 0.01
    trichloroethylene 0.02
    n-nonanol 0.09
    cyclohexanol 0.09
    benzyl alcohol 0.06
    2-ethylhexanol 0.01
    isooctanol 0.04
    dipropyl ether 0.03
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.04
    propylene carbonate 0.04
    n-methylformamide 0.72
    2-pentanol 0.05
    n-pentane 0.0
    1-propoxy-2-propanol 0.22
    1-methoxy-2-propyl acetate 0.03
    2-(2-methoxypropoxy) propanol 0.36
    mesitylene 0.0
    ε-caprolactone 0.14
    p-cymene 0.0
    epichlorohydrin 0.28
    1,1,1-trichloroethane 0.0
    2-aminoethanol 1.18
    morpholine-4-carbaldehyde 2.28
    sulfolane 0.92
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.19
    n-hexyl acetate 0.04
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 0.82
    sec-butyl acetate 0.01
    tert-butyl acetate 0.01
    decalin 0.0
    glycerin 3.2
    diglyme 1.43
    acrylic acid 0.22
    isopropyl myristate 0.01
    n-butyric acid 0.08
    acetyl acetate 0.01
    di(2-ethylhexyl) phthalate 0.02
    ethyl propionate 0.01
    nitromethane 0.31
    1,2-diethoxyethane 0.1
    benzonitrile 0.01
    trioctyl phosphate 0.02
    1-bromopropane 0.01
    gamma-valerolactone 1.57
    n-decanol 0.05
    triethyl phosphate 0.01
    4-methyl-2-pentanol 0.01
    propionitrile 0.02
    vinylene carbonate 0.04
    1,1,2-trichlorotrifluoroethane 0.62
    DMS 0.02
    cumene 0.0
    2-octanol 0.05
    2-hexanone 0.03
    octyl acetate 0.03
    limonene 0.01
    1,2-dimethoxyethane 0.71
    ethyl orthosilicate 0.01
    tributyl phosphate 0.01
    diacetone alcohol 0.1
    N,N-dimethylaniline 0.02
    acrylonitrile 0.04
    aniline 0.05
    1,3-propanediol 1.19
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.02
    2-methyl-cyclohexyl acetate 0.01
    tetrabutyl urea 0.04
    diisobutyl methanol 0.01
    2-phenylethanol 0.02
    styrene 0.0
    dioctyl adipate 0.03
    dimethyl sulfate 0.11
    ethyl butyrate 0.01
    methyl lactate 0.19
    butyl lactate 0.09
    diethyl carbonate 0.0
    propanediol butyl ether 0.88
    triethyl orthoformate 0.02
    p-tert-butyltoluene 0.0
    methyl 4-tert-butylbenzoate 0.07
    morpholine 1.61
    tert-butylamine 0.01
    n-dodecanol 0.03
    dimethoxymethane 0.65
    ethylene carbonate 0.03
    cyrene 0.44
    2-ethoxyethyl acetate 0.09
    2-ethylhexyl acetate 0.0
    1,2,4-trichlorobenzene 0.0
    4-methylpyridine 0.06
    dibutyl ether 0.03
    2,6-dimethyl-4-heptanol 0.01
    DEF 0.14
    dimethyl isosorbide 0.26
    tetrachloroethylene 0.02
    eugenol 0.12
    triacetin 0.07
    span 80 0.35
    1,4-butanediol 0.34
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.04
    methyl formate 0.33
    2-methyl-1-butanol 0.08
    n-decane 0.0
    butyronitrile 0.02
    3,7-dimethyl-1-octanol 0.02
    1-chlorooctane 0.01
    1-chlorotetradecane 0.0
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.2
    tetrahydropyran 0.19
    tert-amyl methyl ether 0.03
    2,5,8-trioxanonane 0.9
    1-hexene 0.0
    2-isopropoxyethanol 0.28
    2,2,2-trifluoroethanol 0.16
    methyl butyrate 0.02

    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