6,7,4'-Trihydroxyisoflavone

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  • Identifiers

    CAS number
    17817-31-1

    Molecular formula
    C15H10O5

    SMILES
    C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 69.07%
    Odorless 46.01%
    Burnt 45.82%
    Medicinal 34.37%
    Smoky 32.58%
    Spicy 28.67%
    Vanilla 26.05%
    Bitter 25.27%
    Balsamic 23.92%
    Savory 22.56%

     

    Flavor
    Bitter 95.69%
    Very strong 20.18%
    Indole 19.57%
    Sweet-like 19.49%
    Nitrile 19.26%
    Cedarleaf 19.05%
    Lovage 19.03%
    Curry 18.91%
    Rotten 18.82%
    Eugenol 18.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    9.76 (weak base)

    Molecular weight
    270.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    660°C

    Melting point expt.

    • 322 °C

    Flash point

    • 235.26 ˚C est.

  • Synonyms

    • 17817-31-1
    • 6,7,4'-trihydroxyisoflavone
    • Demethyltexasin
    • 4',6,7-Trihydroxyisoflavone
    • 6,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
    • PLM2K574GE
    • DTXSID8022452
    • CHEBI:74957
    • RefChem:913665
    • DTXCID302452
    • 6-Hydroxydaidzein
    • 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
    • Desmethylglycitein
    • 4H-1-Benzopyran-4-one, 6,7-dihydroxy-3-(4-hydroxyphenyl)-
    • MFCD00016953
    • 4',6,7-trihydroxy isoflavone
    • CHEMBL239156
    • 6,7-Dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-one
    • 4',?6,?7-?Trihydroxyisoflavone
    • UNII-PLM2K574GE
    • Soybean factor 2
    • SCHEMBL73999
    • BIDD:ER0396
    • 4'',6,7-trihydroxyisoflavone
    • 4',6,7,-Trihydroxyisoflavone
    • 6,7,3''-trihydroxyisoflavone
    • 6,7,4''-trihydroxyisoflavone
    • orb1297483
    • SCHEMBL29772934
    • 4'',6,7,-trihydroxyisoflavone
    • HY-N5072
    • BDBM50222303
    • LMPK12050102
    • AKOS015903112
    • EBC-457075
    • FT69993
    • AS-70375
    • ISOFLAVONE, 4',6,7-TRIHYDROXY-
    • SY231605
    • DB-107895
    • CS-0032293
    • ST50331734
    • T3473
    • 817T311
    • A1-01444
    • Q23055293
    • 6,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • 6,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI
    • 17817-31-1

  • Applications

    6,7,4'-Trihydroxyisoflavone (CAS 17817-31-1) is primarily used as a chemical intermediate and building block in organic synthesis, supporting the production of other isoflavone derivatives and pharmacologically active compounds in pharmaceutical development. It is often evaluated for cosmetic and personal care applications as an antioxidant and functional ingredient in formulations. In the materials sector, it can serve as a stabilizer/antioxidant additive for polymers, coatings, and inks, helping to improve oxidative stability. In industrial manufacturing, it provides a versatile scaffold for preparing related organic compounds and specialty chemicals. The compound may also be used as a starting point for the synthesis of agrochemicals, reflecting its role as a versatile polyphenolic building block, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.21
    methanol 2.1
    isopropanol 4.85
    water 0.01
    ethyl acetate 1.51
    n-propanol 5.59
    acetone 2.31
    n-butanol 4.97
    acetonitrile 0.99
    DMF 11.25
    toluene 0.16
    isobutanol 2.75
    1,4-dioxane 10.84
    methyl acetate 3.18
    THF 46.16
    2-butanone 8.79
    n-pentanol 2.49
    sec-butanol 7.02
    n-hexane 0.0
    ethylene glycol 3.78
    NMP 2.67
    cyclohexane 0.0
    DMSO 44.83
    n-butyl acetate 1.24
    n-octanol 0.75
    chloroform 0.0
    n-propyl acetate 1.46
    acetic acid 3.55
    dichloromethane 0.0
    cyclohexanone 3.99
    propylene glycol 4.03
    isopropyl acetate 1.9
    DMAc 35.03
    2-ethoxyethanol 22.97
    isopentanol 4.65
    n-heptane 0.01
    ethyl formate 1.07
    1,2-dichloroethane 0.02
    n-hexanol 1.21
    2-methoxyethanol 51.46
    isobutyl acetate 0.66
    tetrachloromethane 0.0
    n-pentyl acetate 1.4
    transcutol 45.69
    n-heptanol 1.17
    ethylbenzene 0.14
    MIBK 2.9
    2-propoxyethanol 14.38
    tert-butanol 8.3
    MTBE 3.82
    2-butoxyethanol 7.14
    propionic acid 2.39
    o-xylene 0.22
    formic acid 3.08
    diethyl ether 1.14
    m-xylene 0.15
    p-xylene 0.16
    chlorobenzene 0.03
    dimethyl carbonate 1.45
    n-octane 0.01
    formamide 10.85
    cyclopentanone 5.79
    2-pentanone 3.4
    anisole 1.84
    cyclopentyl methyl ether 2.59
    gamma-butyrolactone 5.72
    1-methoxy-2-propanol 27.92
    pyridine 3.4
    3-pentanone 1.66
    furfural 4.29
    n-dodecane 0.02
    diethylene glycol 16.57
    diisopropyl ether 0.29
    tert-amyl alcohol 9.3
    acetylacetone 4.95
    n-hexadecane 0.02
    acetophenone 1.86
    methyl propionate 2.02
    isopentyl acetate 1.92
    trichloroethylene 0.04
    n-nonanol 1.06
    cyclohexanol 2.49
    benzyl alcohol 2.36
    2-ethylhexanol 0.96
    isooctanol 1.16
    dipropyl ether 1.34
    1,2-dichlorobenzene 0.04
    ethyl lactate 2.22
    propylene carbonate 1.21
    n-methylformamide 5.62
    2-pentanol 2.91
    n-pentane 0.0
    1-propoxy-2-propanol 9.39
    1-methoxy-2-propyl acetate 5.26
    2-(2-methoxypropoxy) propanol 10.61
    mesitylene 0.11
    ε-caprolactone 3.98
    p-cymene 0.25
    epichlorohydrin 8.4
    1,1,1-trichloroethane 0.01
    2-aminoethanol 6.95
    morpholine-4-carbaldehyde 14.15
    sulfolane 8.7
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 8.2
    n-hexyl acetate 1.66
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 15.5
    sec-butyl acetate 1.42
    tert-butyl acetate 4.42
    decalin 0.01
    glycerin 14.07
    diglyme 29.13
    acrylic acid 2.07
    isopropyl myristate 1.29
    n-butyric acid 3.21
    acetyl acetate 0.76
    di(2-ethylhexyl) phthalate 1.14
    ethyl propionate 1.55
    nitromethane 8.17
    1,2-diethoxyethane 7.37
    benzonitrile 0.66
    trioctyl phosphate 0.85
    1-bromopropane 0.02
    gamma-valerolactone 18.72
    n-decanol 0.89
    triethyl phosphate 1.3
    4-methyl-2-pentanol 1.71
    propionitrile 1.39
    vinylene carbonate 0.88
    1,1,2-trichlorotrifluoroethane 5.19
    DMS 1.64
    cumene 0.13
    2-octanol 0.8
    2-hexanone 2.67
    octyl acetate 1.39
    limonene 0.26
    1,2-dimethoxyethane 33.43
    ethyl orthosilicate 1.37
    tributyl phosphate 1.07
    diacetone alcohol 14.57
    N,N-dimethylaniline 1.15
    acrylonitrile 2.1
    aniline 1.35
    1,3-propanediol 15.91
    bromobenzene 0.01
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.06
    2-methyl-cyclohexyl acetate 1.46
    tetrabutyl urea 2.12
    diisobutyl methanol 1.15
    2-phenylethanol 1.93
    styrene 0.1
    dioctyl adipate 2.06
    dimethyl sulfate 3.21
    ethyl butyrate 1.5
    methyl lactate 4.73
    butyl lactate 2.38
    diethyl carbonate 0.91
    propanediol butyl ether 5.61
    triethyl orthoformate 2.14
    p-tert-butyltoluene 0.29
    methyl 4-tert-butylbenzoate 3.24
    morpholine 23.88
    tert-butylamine 1.48
    n-dodecanol 0.73
    dimethoxymethane 14.65
    ethylene carbonate 0.8
    cyrene 5.71
    2-ethoxyethyl acetate 4.0
    2-ethylhexyl acetate 1.1
    1,2,4-trichlorobenzene 0.12
    4-methylpyridine 1.78
    dibutyl ether 1.63
    2,6-dimethyl-4-heptanol 1.15
    DEF 4.94
    dimethyl isosorbide 12.56
    tetrachloroethylene 0.04
    eugenol 3.98
    triacetin 2.9
    span 80 4.83
    1,4-butanediol 3.15
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 2.86
    methyl formate 2.55
    2-methyl-1-butanol 4.52
    n-decane 0.02
    butyronitrile 1.22
    3,7-dimethyl-1-octanol 1.22
    1-chlorooctane 0.13
    1-chlorotetradecane 0.09
    n-nonane 0.01
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 2.88
    tetrahydropyran 4.59
    tert-amyl methyl ether 3.89
    2,5,8-trioxanonane 21.49
    1-hexene 0.03
    2-isopropoxyethanol 10.6
    2,2,2-trifluoroethanol 1.03
    methyl butyrate 2.12

    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