3'-Hydroxydihydroformononetin

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  • Identifiers

    CAS number
    67492-31-3

    Molecular formula
    C16H14O5

    SMILES
    COC1=C(C=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 59.34%
    Sweet 56.86%
    Vanilla 50.81%
    Spicy 46.87%
    Balsamic 33.49%
    Creamy 32.01%
    Smoky 30.77%
    Odorless 30.67%
    Powdery 29.53%
    Woody 27.49%

     

    Flavor
    Bitter 91.77%
    Bland 21.1%
    Lovage 20.8%
    Cedarleaf 20.41%
    Sweet-like 20.36%
    Parsley 20.31%
    Ripe apricot 19.21%
    Eugenol 19.01%
    Ethyl benzoate 18.88%
    Odorless 18.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    9.73 (weak base)

    Molecular weight
    286.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    608°C

    Melting point expt.

    • 185 - 188 °C

    Flash point

    • 220.73 ˚C est.

  • Synonyms

    • 3'-Hydroxydihydroformononetin
    • 3',7-Dihydroxy-4'-methoxyisoflavanone
    • CHEMBL1087011
    • SCHEMBL29559295
    • CHEBI:174721
    • DTXSID101147359
    • LMPK12050449
    • 67492-31-3
    • 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
    • 2,3-Dihydro-7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
    • 7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
    • 67492-31-3

  • Applications

    3'-Hydroxydihydroformononetin, CAS 67492-31-3, is primarily used as an intermediate and building block in the synthesis of isoflavone derivatives for pharmaceutical research and general organic synthesis. It is occasionally evaluated for cosmetic applications as a bioactive ingredient with antioxidant potential. In polymer and materials chemistry, the compound may serve as an antioxidant or stabilizer additive in formulations. In agricultural and agrochemical research, it is used as a synthetic precursor for phytoestrogen-related compounds and as a reference tool in structure–activity studies. It is also encountered in chemical research as a starting material or reference standard for flavonoid-related work. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.19
    methanol 7.73
    isopropanol 10.53
    water 0.01
    ethyl acetate 24.3
    n-propanol 8.0
    acetone 63.04
    n-butanol 7.91
    acetonitrile 24.6
    DMF 117.68
    toluene 2.87
    isobutanol 5.89
    1,4-dioxane 86.1
    methyl acetate 29.33
    THF 245.17
    2-butanone 45.75
    n-pentanol 6.49
    sec-butanol 8.31
    n-hexane 0.09
    ethylene glycol 8.79
    NMP 38.89
    cyclohexane 0.2
    DMSO 425.03
    n-butyl acetate 9.3
    n-octanol 4.48
    chloroform 8.29
    n-propyl acetate 14.26
    acetic acid 28.03
    dichloromethane 8.62
    cyclohexanone 45.15
    propylene glycol 10.57
    isopropyl acetate 16.36
    DMAc 138.98
    2-ethoxyethanol 57.65
    isopentanol 8.75
    n-heptane 0.38
    ethyl formate 13.42
    1,2-dichloroethane 12.2
    n-hexanol 5.33
    2-methoxyethanol 98.11
    isobutyl acetate 8.91
    tetrachloromethane 0.69
    n-pentyl acetate 7.92
    transcutol 156.62
    n-heptanol 4.77
    ethylbenzene 1.68
    MIBK 18.98
    2-propoxyethanol 48.98
    tert-butanol 26.77
    MTBE 12.65
    2-butoxyethanol 20.67
    propionic acid 13.82
    o-xylene 2.58
    formic acid 15.3
    diethyl ether 12.65
    m-xylene 2.38
    p-xylene 2.38
    chlorobenzene 3.52
    dimethyl carbonate 32.58
    n-octane 0.24
    formamide 47.45
    cyclopentanone 78.17
    2-pentanone 32.72
    anisole 13.95
    cyclopentyl methyl ether 25.62
    gamma-butyrolactone 75.59
    1-methoxy-2-propanol 85.16
    pyridine 22.43
    3-pentanone 25.34
    furfural 53.35
    n-dodecane 0.36
    diethylene glycol 62.17
    diisopropyl ether 3.54
    tert-amyl alcohol 13.22
    acetylacetone 68.13
    n-hexadecane 0.43
    acetophenone 17.21
    methyl propionate 29.23
    isopentyl acetate 11.11
    trichloroethylene 24.62
    n-nonanol 5.46
    cyclohexanol 9.7
    benzyl alcohol 12.48
    2-ethylhexanol 4.84
    isooctanol 4.97
    dipropyl ether 10.9
    1,2-dichlorobenzene 4.68
    ethyl lactate 16.34
    propylene carbonate 19.02
    n-methylformamide 37.47
    2-pentanol 7.11
    n-pentane 0.1
    1-propoxy-2-propanol 34.48
    1-methoxy-2-propyl acetate 32.24
    2-(2-methoxypropoxy) propanol 36.69
    mesitylene 1.89
    ε-caprolactone 29.28
    p-cymene 2.51
    epichlorohydrin 92.46
    1,1,1-trichloroethane 5.61
    2-aminoethanol 12.65
    morpholine-4-carbaldehyde 89.57
    sulfolane 110.87
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 36.98
    n-hexyl acetate 11.06
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 44.95
    sec-butyl acetate 9.64
    tert-butyl acetate 22.59
    decalin 0.29
    glycerin 39.42
    diglyme 103.05
    acrylic acid 16.57
    isopropyl myristate 6.87
    n-butyric acid 16.6
    acetyl acetate 20.24
    di(2-ethylhexyl) phthalate 7.8
    ethyl propionate 15.05
    nitromethane 138.6
    1,2-diethoxyethane 36.19
    benzonitrile 11.14
    trioctyl phosphate 5.59
    1-bromopropane 2.98
    gamma-valerolactone 105.76
    n-decanol 4.48
    triethyl phosphate 11.16
    4-methyl-2-pentanol 5.17
    propionitrile 18.26
    vinylene carbonate 20.43
    1,1,2-trichlorotrifluoroethane 55.95
    DMS 19.48
    cumene 1.49
    2-octanol 3.17
    2-hexanone 18.84
    octyl acetate 7.73
    limonene 3.7
    1,2-dimethoxyethane 114.03
    ethyl orthosilicate 9.9
    tributyl phosphate 7.44
    diacetone alcohol 43.7
    N,N-dimethylaniline 9.77
    acrylonitrile 32.06
    aniline 9.12
    1,3-propanediol 24.62
    bromobenzene 2.7
    dibromomethane 3.63
    1,1,2,2-tetrachloroethane 19.7
    2-methyl-cyclohexyl acetate 11.89
    tetrabutyl urea 12.12
    diisobutyl methanol 5.11
    2-phenylethanol 11.41
    styrene 2.02
    dioctyl adipate 13.43
    dimethyl sulfate 57.78
    ethyl butyrate 12.36
    methyl lactate 33.03
    butyl lactate 11.35
    diethyl carbonate 10.32
    propanediol butyl ether 18.01
    triethyl orthoformate 13.95
    p-tert-butyltoluene 2.71
    methyl 4-tert-butylbenzoate 18.72
    morpholine 84.08
    tert-butylamine 6.25
    n-dodecanol 3.64
    dimethoxymethane 128.84
    ethylene carbonate 18.1
    cyrene 34.63
    2-ethoxyethyl acetate 21.51
    2-ethylhexyl acetate 7.78
    1,2,4-trichlorobenzene 7.1
    4-methylpyridine 16.24
    dibutyl ether 8.74
    2,6-dimethyl-4-heptanol 5.11
    DEF 35.62
    dimethyl isosorbide 63.57
    tetrachloroethylene 9.4
    eugenol 20.45
    triacetin 26.73
    span 80 19.17
    1,4-butanediol 9.9
    1,1-dichloroethane 5.8
    2-methyl-1-pentanol 6.57
    methyl formate 34.91
    2-methyl-1-butanol 6.82
    n-decane 0.56
    butyronitrile 10.9
    3,7-dimethyl-1-octanol 5.88
    1-chlorooctane 2.51
    1-chlorotetradecane 1.3
    n-nonane 0.42
    undecane 0.44
    tert-butylcyclohexane 0.28
    cyclooctane 0.15
    cyclopentanol 13.51
    tetrahydropyran 32.88
    tert-amyl methyl ether 9.98
    2,5,8-trioxanonane 81.88
    1-hexene 0.54
    2-isopropoxyethanol 32.59
    2,2,2-trifluoroethanol 15.52
    methyl butyrate 19.24

    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