2',4',5,7,8-Pentahydroxyisoflavone

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  • Identifiers

    CAS number
    104363-16-8

    Molecular formula
    C15H10O7

    SMILES
    C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C(=CC(=C3O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 63.36%
    Phenolic 58.86%
    Burnt 37.02%
    Smoky 25.49%
    Medicinal 25.36%
    Spicy 21.3%
    Savory 18.84%
    Bitter 18.12%
    Balsamic 16.84%
    Dry 15.87%

     

    Flavor
    Bitter 94.64%
    Odorless 26.55%
    Sweet-like 21.31%
    Bland 20.64%
    Cedarleaf 20.27%
    Very strong 20.12%
    Indole 19.8%
    Nitrile 19.76%
    Rotten 19.74%
    Eugenol 19.53%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    10.59 (weak base)

    Molecular weight
    302.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    915°C

    Flash point

    • 270.55 ˚C est.

  • Synonyms

    • 2',4',5,7,8-Pentahydroxyisoflavone
    • 5,7,8,2',4'-Pentahydroxyisoflavone
    • 104363-16-8
    • 3-(2,4-Dihydroxyphenyl)-5,7,8-trihydroxy-4H-1-benzopyran-4-one
    • SZC7L22TKC
    • CHEBI:174879
    • DTXSID701177786
    • LMPK12050441
    • 5,7,8,2',4'-penta hydroxyisoflavone
    • 3-(2,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one
    • 3-(2,4-Dihydroxyphenyl)-5,7,8-trihydroxy-4H-1-benzopyran-4-one, 9CI
    • 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7,8-trihydroxy-
    • 104363-16-8

  • Applications

    2',4',5,7,8-Pentahydroxyisoflavone (CAS 104363-16-8) is a highly hydroxylated isoflavone commonly evaluated for its antioxidant properties and potential formulation-stabilizing role in cosmetics and personal care products. In food processing and nutraceutical applications, it may be explored as a polyphenolic ingredient with antioxidant activity, or as an intermediate in the synthesis of other flavonoid derivatives for research use. In pharmaceutical development, it can serve as an intermediate in the synthesis of flavonoid-based compounds or as a reference material in medicinal chemistry studies. In industrial materials, it is considered as a potential stabilizer or antioxidant additive for polymers, coatings, and inks to improve oxidative stability. Its exact use is site- and regulation-dependent, and products containing it would be subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.34
    methanol 6.46
    isopropanol 7.46
    water 0.0
    ethyl acetate 4.77
    n-propanol 10.85
    acetone 0.63
    n-butanol 12.0
    acetonitrile 0.5
    DMF 31.75
    toluene 0.07
    isobutanol 4.56
    1,4-dioxane 3.9
    methyl acetate 3.17
    THF 64.55
    2-butanone 9.68
    n-pentanol 3.68
    sec-butanol 11.94
    n-hexane 0.01
    ethylene glycol 3.69
    NMP 29.52
    cyclohexane 0.01
    DMSO 163.21
    n-butyl acetate 2.95
    n-octanol 1.98
    chloroform 0.0
    n-propyl acetate 2.65
    acetic acid 2.05
    dichloromethane 0.0
    cyclohexanone 7.7
    propylene glycol 4.48
    isopropyl acetate 3.3
    DMAc 63.33
    2-ethoxyethanol 30.22
    isopentanol 8.45
    n-heptane 0.02
    ethyl formate 2.08
    1,2-dichloroethane 0.02
    n-hexanol 2.89
    2-methoxyethanol 97.03
    isobutyl acetate 0.47
    tetrachloromethane 0.0
    n-pentyl acetate 1.79
    transcutol 16.59
    n-heptanol 2.18
    ethylbenzene 0.08
    MIBK 3.7
    2-propoxyethanol 31.41
    tert-butanol 9.88
    MTBE 2.52
    2-butoxyethanol 10.36
    propionic acid 2.83
    o-xylene 0.12
    formic acid 3.16
    diethyl ether 1.79
    m-xylene 0.09
    p-xylene 0.06
    chlorobenzene 0.01
    dimethyl carbonate 2.13
    n-octane 0.01
    formamide 9.03
    cyclopentanone 19.35
    2-pentanone 7.71
    anisole 0.72
    cyclopentyl methyl ether 6.52
    gamma-butyrolactone 17.32
    1-methoxy-2-propanol 71.26
    pyridine 1.56
    3-pentanone 3.26
    furfural 5.7
    n-dodecane 0.02
    diethylene glycol 23.38
    diisopropyl ether 0.32
    tert-amyl alcohol 12.49
    acetylacetone 5.05
    n-hexadecane 0.02
    acetophenone 1.24
    methyl propionate 7.8
    isopentyl acetate 2.38
    trichloroethylene 0.02
    n-nonanol 2.28
    cyclohexanol 4.15
    benzyl alcohol 1.17
    2-ethylhexanol 1.58
    isooctanol 1.61
    dipropyl ether 2.28
    1,2-dichlorobenzene 0.01
    ethyl lactate 3.4
    propylene carbonate 2.13
    n-methylformamide 14.08
    2-pentanol 6.27
    n-pentane 0.01
    1-propoxy-2-propanol 18.59
    1-methoxy-2-propyl acetate 7.41
    2-(2-methoxypropoxy) propanol 8.21
    mesitylene 0.05
    ε-caprolactone 9.5
    p-cymene 0.16
    epichlorohydrin 10.86
    1,1,1-trichloroethane 0.01
    2-aminoethanol 9.35
    morpholine-4-carbaldehyde 23.65
    sulfolane 44.12
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 16.19
    n-hexyl acetate 2.47
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 12.73
    sec-butyl acetate 1.71
    tert-butyl acetate 4.55
    decalin 0.01
    glycerin 16.58
    diglyme 19.75
    acrylic acid 1.82
    isopropyl myristate 1.07
    n-butyric acid 6.47
    acetyl acetate 0.68
    di(2-ethylhexyl) phthalate 0.71
    ethyl propionate 3.89
    nitromethane 6.5
    1,2-diethoxyethane 3.5
    benzonitrile 0.33
    trioctyl phosphate 0.97
    1-bromopropane 0.06
    gamma-valerolactone 36.83
    n-decanol 1.56
    triethyl phosphate 1.27
    4-methyl-2-pentanol 2.29
    propionitrile 1.89
    vinylene carbonate 0.91
    1,1,2-trichlorotrifluoroethane 7.06
    DMS 1.14
    cumene 0.06
    2-octanol 1.49
    2-hexanone 3.74
    octyl acetate 1.58
    limonene 0.27
    1,2-dimethoxyethane 32.99
    ethyl orthosilicate 1.19
    tributyl phosphate 0.93
    diacetone alcohol 23.3
    N,N-dimethylaniline 0.61
    acrylonitrile 2.38
    aniline 0.66
    1,3-propanediol 28.34
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.06
    2-methyl-cyclohexyl acetate 1.37
    tetrabutyl urea 2.11
    diisobutyl methanol 1.1
    2-phenylethanol 1.48
    styrene 0.04
    dioctyl adipate 1.41
    dimethyl sulfate 5.37
    ethyl butyrate 3.09
    methyl lactate 10.89
    butyl lactate 2.86
    diethyl carbonate 1.03
    propanediol butyl ether 6.16
    triethyl orthoformate 2.35
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 2.37
    morpholine 23.11
    tert-butylamine 1.43
    n-dodecanol 0.95
    dimethoxymethane 24.03
    ethylene carbonate 1.0
    cyrene 7.27
    2-ethoxyethyl acetate 2.91
    2-ethylhexyl acetate 1.37
    1,2,4-trichlorobenzene 0.04
    4-methylpyridine 1.32
    dibutyl ether 1.43
    2,6-dimethyl-4-heptanol 1.1
    DEF 16.81
    dimethyl isosorbide 11.77
    tetrachloroethylene 0.03
    eugenol 2.84
    triacetin 1.63
    span 80 4.2
    1,4-butanediol 3.37
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 3.13
    methyl formate 4.04
    2-methyl-1-butanol 8.32
    n-decane 0.04
    butyronitrile 2.1
    3,7-dimethyl-1-octanol 1.54
    1-chlorooctane 0.2
    1-chlorotetradecane 0.08
    n-nonane 0.02
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 7.26
    tetrahydropyran 4.06
    tert-amyl methyl ether 4.61
    2,5,8-trioxanonane 14.26
    1-hexene 0.06
    2-isopropoxyethanol 10.5
    2,2,2-trifluoroethanol 0.71
    methyl butyrate 5.56

    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