3',4',7-Trihydroxyisoflavone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    485-63-2

    Molecular formula
    C15H10O5

    SMILES
    C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 68.19%
    Odorless 48.54%
    Burnt 45.02%
    Medicinal 32.31%
    Smoky 30.99%
    Spicy 26.78%
    Vanilla 25.83%
    Bitter 23.8%
    Balsamic 22.86%
    Savory 22.47%

     

    Flavor
    Bitter 96.19%
    Very strong 20.16%
    Sweet-like 19.73%
    Indole 19.5%
    Cedarleaf 19.32%
    Nitrile 19.31%
    Odorless 19.07%
    Lovage 19.07%
    Rotten 18.89%
    Curry 18.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    9.61 (weak base)

    Molecular weight
    270.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    634°C

    Flash point

    • 232.98 ˚C est.

  • Synonyms

    • 3',4',7-Trihydroxyisoflavone
    • 485-63-2
    • 3'-Hydroxydaidzein
    • 7,3',4'-Trihydroxyisoflavone
    • 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
    • T08Y239E7Y
    • 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-7-hydroxy-
    • J91.438J
    • DTXSID3022451
    • CHEBI:50399
    • 3'-OH-daidzein
    • RefChem:910417
    • DTXCID902451
    • 3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
    • 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
    • Orita-13
    • MFCD00143002
    • CHEMBL13486
    • 3',4',7-trihydroxy isoflavone
    • UNII-T08Y239E7Y
    • 3'',4'',7-trihydroxyisoflavone
    • 47X
    • 3'-hydroxy daidzein
    • 3'-hydroxyl daidzein
    • 3l5r
    • 7,3,4-Trihydroxyisoflavone
    • SCHEMBL73012
    • 3-(3,4-dihydroxyphenyl)-7-hydroxy-chromen-4-one
    • 3-(3,4-DIHYDROXYPHENYL)-7-HYDROXYCHROMONE
    • BIDD:ER0118
    • GTPL9985
    • orb1684870
    • SCHEMBL29392289
    • SCHEMBL29482679
    • SCHEMBL29482686
    • HMS3741M21
    • BDBM50095997
    • LMPK12050055
    • AKOS024287223
    • EBC-615879
    • FT28499
    • compound 13 [PMID: 11170644]
    • MS-23816
    • ST098994
    • SY326492
    • DB-051562
    • HY-124953
    • ISOFLAVONE, 3',4',7-TRIHYDROXY-
    • CS-0089718
    • NS00120948
    • G77976
    • 485T632
    • 7,3',4'-Trihydroxyisoflavone (7,3',4'-THIF)
    • 7-Hydroxy-3-(3,4-dihydroxyphenyl)-4H-chromen-4-one
    • Q27104765
    • 3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one #
    • 485-63-2

  • Applications

    3',4',7-Trihydroxyisoflavone, CAS 485-63-2, is a polyhydroxy isoflavone that is commonly evaluated as a synthetic intermediate for the preparation of flavonoid derivatives used in pharmaceuticals; it may be used as an antioxidant and stabilizer in cosmetics and personal care formulations; it is explored as a stabilizer and antioxidant additive in coatings and inks; it serves as an intermediate in industrial manufacturing for the synthesis of related isoflavones; and it is studied as a scaffold in medicinal chemistry research for the development of bioactive isoflavone compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.29
    methanol 1.69
    isopropanol 3.91
    water 0.0
    ethyl acetate 1.06
    n-propanol 4.4
    acetone 1.28
    n-butanol 4.46
    acetonitrile 0.45
    DMF 15.0
    toluene 0.09
    isobutanol 2.13
    1,4-dioxane 6.23
    methyl acetate 1.66
    THF 37.93
    2-butanone 5.63
    n-pentanol 2.38
    sec-butanol 6.59
    n-hexane 0.0
    ethylene glycol 3.76
    NMP 4.9
    cyclohexane 0.0
    DMSO 70.48
    n-butyl acetate 1.18
    n-octanol 0.82
    chloroform 0.0
    n-propyl acetate 1.32
    acetic acid 2.28
    dichloromethane 0.0
    cyclohexanone 3.78
    propylene glycol 5.22
    isopropyl acetate 1.57
    DMAc 34.58
    2-ethoxyethanol 21.76
    isopentanol 3.91
    n-heptane 0.02
    ethyl formate 0.75
    1,2-dichloroethane 0.01
    n-hexanol 1.28
    2-methoxyethanol 46.06
    isobutyl acetate 0.55
    tetrachloromethane 0.0
    n-pentyl acetate 1.62
    transcutol 70.94
    n-heptanol 1.39
    ethylbenzene 0.09
    MIBK 2.55
    2-propoxyethanol 17.08
    tert-butanol 6.61
    MTBE 2.49
    2-butoxyethanol 8.73
    propionic acid 2.04
    o-xylene 0.13
    formic acid 2.49
    diethyl ether 0.85
    m-xylene 0.11
    p-xylene 0.1
    chlorobenzene 0.02
    dimethyl carbonate 1.3
    n-octane 0.01
    formamide 8.26
    cyclopentanone 6.77
    2-pentanone 3.02
    anisole 1.16
    cyclopentyl methyl ether 2.45
    gamma-butyrolactone 6.54
    1-methoxy-2-propanol 36.61
    pyridine 1.83
    3-pentanone 1.31
    furfural 5.0
    n-dodecane 0.02
    diethylene glycol 19.04
    diisopropyl ether 0.25
    tert-amyl alcohol 7.42
    acetylacetone 4.73
    n-hexadecane 0.03
    acetophenone 1.44
    methyl propionate 1.79
    isopentyl acetate 1.77
    trichloroethylene 0.02
    n-nonanol 1.16
    cyclohexanol 2.24
    benzyl alcohol 1.77
    2-ethylhexanol 1.0
    isooctanol 1.36
    dipropyl ether 1.45
    1,2-dichlorobenzene 0.03
    ethyl lactate 2.9
    propylene carbonate 1.26
    n-methylformamide 4.94
    2-pentanol 3.28
    n-pentane 0.0
    1-propoxy-2-propanol 13.0
    1-methoxy-2-propyl acetate 6.04
    2-(2-methoxypropoxy) propanol 13.64
    mesitylene 0.09
    ε-caprolactone 4.06
    p-cymene 0.21
    epichlorohydrin 6.31
    1,1,1-trichloroethane 0.01
    2-aminoethanol 6.55
    morpholine-4-carbaldehyde 17.34
    sulfolane 14.47
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 6.19
    n-hexyl acetate 1.88
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 20.46
    sec-butyl acetate 1.16
    tert-butyl acetate 3.27
    decalin 0.01
    glycerin 19.77
    diglyme 33.06
    acrylic acid 2.03
    isopropyl myristate 1.25
    n-butyric acid 2.58
    acetyl acetate 0.59
    di(2-ethylhexyl) phthalate 1.35
    ethyl propionate 1.28
    nitromethane 5.91
    1,2-diethoxyethane 8.23
    benzonitrile 0.46
    trioctyl phosphate 0.99
    1-bromopropane 0.02
    gamma-valerolactone 20.77
    n-decanol 0.97
    triethyl phosphate 1.25
    4-methyl-2-pentanol 1.77
    propionitrile 0.77
    vinylene carbonate 0.82
    1,1,2-trichlorotrifluoroethane 6.33
    DMS 1.71
    cumene 0.09
    2-octanol 0.89
    2-hexanone 2.3
    octyl acetate 1.44
    limonene 0.27
    1,2-dimethoxyethane 28.24
    ethyl orthosilicate 1.26
    tributyl phosphate 1.24
    diacetone alcohol 14.99
    N,N-dimethylaniline 0.96
    acrylonitrile 1.24
    aniline 0.83
    1,3-propanediol 14.02
    bromobenzene 0.01
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.04
    2-methyl-cyclohexyl acetate 1.52
    tetrabutyl urea 2.43
    diisobutyl methanol 1.2
    2-phenylethanol 1.76
    styrene 0.07
    dioctyl adipate 2.25
    dimethyl sulfate 3.44
    ethyl butyrate 1.37
    methyl lactate 6.04
    butyl lactate 3.42
    diethyl carbonate 0.81
    propanediol butyl ether 8.51
    triethyl orthoformate 2.17
    p-tert-butyltoluene 0.24
    methyl 4-tert-butylbenzoate 3.66
    morpholine 17.09
    tert-butylamine 1.2
    n-dodecanol 0.74
    dimethoxymethane 14.42
    ethylene carbonate 0.68
    cyrene 8.47
    2-ethoxyethyl acetate 4.5
    2-ethylhexyl acetate 1.03
    1,2,4-trichlorobenzene 0.08
    4-methylpyridine 1.1
    dibutyl ether 1.57
    2,6-dimethyl-4-heptanol 1.2
    DEF 5.08
    dimethyl isosorbide 15.55
    tetrachloroethylene 0.02
    eugenol 5.08
    triacetin 3.84
    span 80 6.89
    1,4-butanediol 3.16
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 2.5
    methyl formate 2.12
    2-methyl-1-butanol 3.9
    n-decane 0.03
    butyronitrile 0.8
    3,7-dimethyl-1-octanol 1.31
    1-chlorooctane 0.14
    1-chlorotetradecane 0.09
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 2.59
    tetrahydropyran 2.6
    tert-amyl methyl ether 3.11
    2,5,8-trioxanonane 24.55
    1-hexene 0.03
    2-isopropoxyethanol 10.92
    2,2,2-trifluoroethanol 0.82
    methyl butyrate 1.93

    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