4',5,7-Trimethoxyisoflavone

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  • Identifiers

    CAS number
    1162-82-9

    Molecular formula
    C18H16O5

    SMILES
    COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 71.61%
    Phenolic 45.28%
    Vanilla 42.91%
    Floral 42.79%
    Fruity 42.49%
    Spicy 41.95%
    Powdery 39.84%
    Anisic 33.49%
    Aromatic 32.98%
    Balsamic 31.33%

     

    Flavor
    Bitter 88.58%
    Parsley 20.69%
    Lovage 19.61%
    Cedarleaf 19.28%
    Aniseed 19.27%
    Tarragon 19.1%
    Ripe apricot 18.79%
    Ethyl benzoate 18.78%
    Eugenol 18.66%
    Very strong 18.5%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.89 (neutral)

    Molecular weight
    312.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    507°C

    Flash point

    • 193.43 ˚C est.

  • Synonyms

    • 1162-82-9
    • Genistein trimethyl ether
    • 4',5,7-Trimethoxyisoflavone
    • 5,7,4'-trimethoxyisoflavone
    • BIOCHANIN A, DIMETHYL ETHER
    • 5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
    • 5,7-Dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
    • 5,7-Dimethoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
    • 4H-1-Benzopyran-4-one, 5,7-dimethoxy-3-(4-methoxyphenyl)-
    • ST060219
    • KBio3_002722
    • Genistein, permethyl
    • Tri-O-methylgenistein
    • Spectrum2_001703
    • Spectrum3_001841
    • Oprea1_274547
    • BSPBio_003222
    • MLS001049139
    • CHEMBL13097
    • SPECTRUM1505282
    • SPBio_001686
    • SCHEMBL5795557
    • DTXSID10151315
    • PVVORTURQPBPEQ-UHFFFAOYSA-N
    • 4H-1-Benzopyran-4-one,5,7-dimethoxy-3-(4-methoxyphenyl)-
    • HMS2271H07
    • Isoflavone, 4',5,7-trimethoxy-
    • CCG-38785
    • MFCD00525394
    • STL564739
    • AKOS002385091
    • FT66410
    • SDCCGMLS-0066917.P001
    • NCGC00095706-01
    • NCGC00095706-02
    • NCGC00178198-01
    • SMR000386964
    • CS-0367026
    • F79815
    • 5,7-Dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one #
    • 1162-82-9

  • Applications

    Chemical name: 4',5,7-Trimethoxyisoflavone; CAS number: 1162-82-9. 4',5,7-Trimethoxyisoflavone is primarily used as a synthetic building block and intermediate for the preparation of isoflavone derivatives in pharmaceutical and organic synthesis research. In the pharmaceutical sector, it serves as a precursor to potential isoflavone-based drug candidates and as a scaffold for flavonoid chemistry. In cosmetics and personal care, it is studied as a bioactive component with potential antioxidant activity that may be included as a specialty ingredient in skin-care formulations. In plant sciences and phytochemical analysis, it functions as a reference standard and research material for flavonoid quantification and structural studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.67
    methanol 0.56
    isopropanol 0.62
    water 0.0
    ethyl acetate 4.21
    n-propanol 0.94
    acetone 6.77
    n-butanol 0.7
    acetonitrile 4.26
    DMF 14.11
    toluene 2.52
    isobutanol 0.88
    1,4-dioxane 15.9
    methyl acetate 8.17
    THF 36.98
    2-butanone 7.89
    n-pentanol 0.78
    sec-butanol 0.75
    n-hexane 0.06
    ethylene glycol 0.56
    NMP 22.8
    cyclohexane 0.21
    DMSO 52.64
    n-butyl acetate 3.3
    n-octanol 0.5
    chloroform 30.44
    n-propyl acetate 3.62
    acetic acid 4.88
    dichloromethane 42.89
    cyclohexanone 15.3
    propylene glycol 0.56
    isopropyl acetate 2.46
    DMAc 32.84
    2-ethoxyethanol 4.95
    isopentanol 1.03
    n-heptane 0.08
    ethyl formate 3.48
    1,2-dichloroethane 27.72
    n-hexanol 0.81
    2-methoxyethanol 7.96
    isobutyl acetate 2.74
    tetrachloromethane 1.45
    n-pentyl acetate 2.0
    transcutol 16.1
    n-heptanol 0.6
    ethylbenzene 1.24
    MIBK 2.67
    2-propoxyethanol 5.97
    tert-butanol 1.3
    MTBE 1.45
    2-butoxyethanol 3.43
    propionic acid 2.86
    o-xylene 1.55
    formic acid 1.72
    diethyl ether 1.41
    m-xylene 1.15
    p-xylene 2.16
    chlorobenzene 6.0
    dimethyl carbonate 4.31
    n-octane 0.04
    formamide 4.34
    cyclopentanone 23.65
    2-pentanone 3.37
    anisole 4.7
    cyclopentyl methyl ether 5.28
    gamma-butyrolactone 28.46
    1-methoxy-2-propanol 3.73
    pyridine 20.56
    3-pentanone 4.18
    furfural 29.85
    n-dodecane 0.06
    diethylene glycol 6.27
    diisopropyl ether 0.4
    tert-amyl alcohol 1.18
    acetylacetone 8.6
    n-hexadecane 0.07
    acetophenone 7.04
    methyl propionate 4.91
    isopentyl acetate 4.23
    trichloroethylene 60.06
    n-nonanol 0.66
    cyclohexanol 1.55
    benzyl alcohol 3.86
    2-ethylhexanol 1.07
    isooctanol 0.74
    dipropyl ether 1.58
    1,2-dichlorobenzene 7.46
    ethyl lactate 2.31
    propylene carbonate 9.29
    n-methylformamide 4.59
    2-pentanol 0.39
    n-pentane 0.03
    1-propoxy-2-propanol 3.44
    1-methoxy-2-propyl acetate 6.42
    2-(2-methoxypropoxy) propanol 6.25
    mesitylene 0.64
    ε-caprolactone 11.21
    p-cymene 1.26
    epichlorohydrin 57.15
    1,1,1-trichloroethane 11.42
    2-aminoethanol 0.94
    morpholine-4-carbaldehyde 21.77
    sulfolane 40.77
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 12.17
    n-hexyl acetate 2.12
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 6.06
    sec-butyl acetate 2.42
    tert-butyl acetate 3.43
    decalin 0.18
    glycerin 2.19
    diglyme 18.07
    acrylic acid 4.16
    isopropyl myristate 1.37
    n-butyric acid 2.74
    acetyl acetate 4.3
    di(2-ethylhexyl) phthalate 2.35
    ethyl propionate 3.5
    nitromethane 20.46
    1,2-diethoxyethane 5.08
    benzonitrile 5.91
    trioctyl phosphate 1.12
    1-bromopropane 4.6
    gamma-valerolactone 33.48
    n-decanol 0.54
    triethyl phosphate 3.85
    4-methyl-2-pentanol 0.48
    propionitrile 3.42
    vinylene carbonate 9.44
    1,1,2-trichlorotrifluoroethane 31.3
    DMS 5.82
    cumene 1.03
    2-octanol 0.37
    2-hexanone 3.86
    octyl acetate 1.5
    limonene 1.35
    1,2-dimethoxyethane 14.61
    ethyl orthosilicate 3.35
    tributyl phosphate 1.92
    diacetone alcohol 4.57
    N,N-dimethylaniline 3.33
    acrylonitrile 6.57
    aniline 4.23
    1,3-propanediol 1.91
    bromobenzene 6.49
    dibromomethane 16.75
    1,1,2,2-tetrachloroethane 39.21
    2-methyl-cyclohexyl acetate 4.98
    tetrabutyl urea 3.15
    diisobutyl methanol 0.84
    2-phenylethanol 4.05
    styrene 1.59
    dioctyl adipate 3.21
    dimethyl sulfate 11.62
    ethyl butyrate 3.51
    methyl lactate 3.0
    butyl lactate 2.1
    diethyl carbonate 3.56
    propanediol butyl ether 1.79
    triethyl orthoformate 3.58
    p-tert-butyltoluene 0.98
    methyl 4-tert-butylbenzoate 5.26
    morpholine 16.85
    tert-butylamine 0.56
    n-dodecanol 0.46
    dimethoxymethane 8.87
    ethylene carbonate 7.15
    cyrene 8.37
    2-ethoxyethyl acetate 5.46
    2-ethylhexyl acetate 3.5
    1,2,4-trichlorobenzene 11.74
    4-methylpyridine 10.69
    dibutyl ether 1.29
    2,6-dimethyl-4-heptanol 0.84
    DEF 5.96
    dimethyl isosorbide 15.97
    tetrachloroethylene 21.13
    eugenol 5.55
    triacetin 4.5
    span 80 3.15
    1,4-butanediol 0.7
    1,1-dichloroethane 8.52
    2-methyl-1-pentanol 1.19
    methyl formate 5.34
    2-methyl-1-butanol 0.88
    n-decane 0.08
    butyronitrile 2.34
    3,7-dimethyl-1-octanol 0.86
    1-chlorooctane 0.56
    1-chlorotetradecane 0.31
    n-nonane 0.06
    undecane 0.07
    tert-butylcyclohexane 0.13
    cyclooctane 0.06
    cyclopentanol 2.75
    tetrahydropyran 7.95
    tert-amyl methyl ether 1.32
    2,5,8-trioxanonane 14.14
    1-hexene 0.34
    2-isopropoxyethanol 3.41
    2,2,2-trifluoroethanol 3.08
    methyl butyrate 4.83

    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