4',6,7-Trimethoxyisoflavone

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  • Identifiers

    CAS number
    798-61-8

    Molecular formula
    C18H16O5

    SMILES
    COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 75.0%
    Vanilla 57.22%
    Phenolic 50.15%
    Floral 49.39%
    Spicy 47.69%
    Powdery 46.42%
    Anisic 35.5%
    Balsamic 35.4%
    Fruity 35.22%
    Smoky 33.43%

     

    Flavor
    Bitter 90.75%
    Parsley 20.5%
    Eugenol 19.52%
    Lovage 19.11%
    Cedarleaf 18.9%
    Aniseed 18.86%
    Tarragon 18.83%
    Very strong 18.5%
    Ripe apricot 18.37%
    Ethyl benzoate 18.33%

     

    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.
    501°C

    Flash point

    • 192.89 ˚C est.

  • Synonyms

    • 4',6,7-Trimethoxyisoflavone
    • DTXSID60350937
    • RefChem:911707
    • DTXCID30302004
    • 798-61-8
    • 6,7-DIMETHOXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE
    • 6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
    • 6,7,4'-trimethoxyisoflavone
    • MFCD00016949
    • 6,7-dimethoxy-3-(4-methoxyphenyl)-4H-1-Benzopyran-4-one
    • Texasin dimethyl ether
    • KBio1_001855
    • 7-O-methylafromosin
    • SpecPlus_000815
    • Afromosin 7-O-methyl ether
    • CHEMBL12673
    • DivK1c_006911
    • Glycitein 7,4'-dimethylether
    • 4',6,7-trimethoxy isoflavone
    • Glycitein-7,4'-dimethyl ether
    • orb1297133
    • SCHEMBL7030328
    • SCHEMBL30573375
    • YHXIOAVHEXKZCQ-UHFFFAOYSA-N
    • MSK158832
    • STL434884
    • AKOS024285555
    • EBC-616872
    • FT66416
    • AS-59142
    • PD158734
    • ST085502
    • SY235283
    • 6,7-Dimethoxy-3-(4-methoxyphenyl)chromone
    • DB-075629
    • HY-133951
    • CS-0135952
    • T3410
    • T72954
    • 798T618
    • 4H-1-Benzopyran-4-one, 6,7-dimethoxy-3-(4-methoxyphenyl)-
    • 6,7,4'-Trimethoxyisoflavone6,7-DIMETHOXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE; 6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
    • 798-61-8

  • Applications

    4',6,7-Trimethoxyisoflavone (CAS 798-61-8) is primarily used as an intermediate in the synthesis of isoflavone derivatives for pharmaceutical research, serving as a structural scaffold for medicinal chemistry efforts and early-stage drug discovery. In cosmetics and personal care, it has been evaluated as a potential ingredient due to flavonoid-type antioxidant properties and plant-derived origin, applicable in skin-care formulations as a functional additive; it is also studied as a building block for functionalized isoflavone derivatives in polymer and materials research, enabling potential applications in coatings and other advanced formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.27
    methanol 0.19
    isopropanol 0.38
    water 0.0
    ethyl acetate 2.57
    n-propanol 0.48
    acetone 2.22
    n-butanol 0.42
    acetonitrile 1.9
    DMF 4.89
    toluene 0.96
    isobutanol 0.49
    1,4-dioxane 6.38
    methyl acetate 3.77
    THF 13.37
    2-butanone 3.38
    n-pentanol 0.51
    sec-butanol 0.58
    n-hexane 0.1
    ethylene glycol 0.23
    NMP 6.84
    cyclohexane 0.19
    DMSO 11.77
    n-butyl acetate 2.27
    n-octanol 0.34
    chloroform 17.51
    n-propyl acetate 2.37
    acetic acid 2.82
    dichloromethane 23.81
    cyclohexanone 5.21
    propylene glycol 0.18
    isopropyl acetate 2.17
    DMAc 14.11
    2-ethoxyethanol 2.39
    isopentanol 0.7
    n-heptane 0.17
    ethyl formate 1.19
    1,2-dichloroethane 13.83
    n-hexanol 0.57
    2-methoxyethanol 2.47
    isobutyl acetate 1.74
    tetrachloromethane 1.18
    n-pentyl acetate 1.52
    transcutol 11.06
    n-heptanol 0.5
    ethylbenzene 0.92
    MIBK 1.85
    2-propoxyethanol 3.23
    tert-butanol 1.01
    MTBE 1.7
    2-butoxyethanol 2.24
    propionic acid 1.53
    o-xylene 1.12
    formic acid 0.83
    diethyl ether 1.82
    m-xylene 0.69
    p-xylene 1.44
    chlorobenzene 2.06
    dimethyl carbonate 2.96
    n-octane 0.08
    formamide 2.23
    cyclopentanone 7.08
    2-pentanone 1.8
    anisole 2.66
    cyclopentyl methyl ether 3.34
    gamma-butyrolactone 9.74
    1-methoxy-2-propanol 1.74
    pyridine 6.36
    3-pentanone 3.05
    furfural 9.42
    n-dodecane 0.07
    diethylene glycol 3.01
    diisopropyl ether 0.78
    tert-amyl alcohol 1.15
    acetylacetone 4.42
    n-hexadecane 0.09
    acetophenone 3.68
    methyl propionate 2.82
    isopentyl acetate 3.13
    trichloroethylene 27.03
    n-nonanol 0.52
    cyclohexanol 1.01
    benzyl alcohol 1.59
    2-ethylhexanol 0.9
    isooctanol 0.66
    dipropyl ether 2.29
    1,2-dichlorobenzene 3.42
    ethyl lactate 1.45
    propylene carbonate 3.57
    n-methylformamide 1.49
    2-pentanol 0.41
    n-pentane 0.06
    1-propoxy-2-propanol 2.38
    1-methoxy-2-propyl acetate 4.88
    2-(2-methoxypropoxy) propanol 4.72
    mesitylene 0.58
    ε-caprolactone 5.08
    p-cymene 1.13
    epichlorohydrin 19.66
    1,1,1-trichloroethane 7.12
    2-aminoethanol 0.38
    morpholine-4-carbaldehyde 9.8
    sulfolane 15.57
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 5.34
    n-hexyl acetate 1.47
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 4.1
    sec-butyl acetate 2.18
    tert-butyl acetate 3.37
    decalin 0.24
    glycerin 0.91
    diglyme 12.6
    acrylic acid 2.15
    isopropyl myristate 1.24
    n-butyric acid 1.46
    acetyl acetate 2.94
    di(2-ethylhexyl) phthalate 1.6
    ethyl propionate 3.17
    nitromethane 9.8
    1,2-diethoxyethane 4.49
    benzonitrile 2.18
    trioctyl phosphate 0.84
    1-bromopropane 3.26
    gamma-valerolactone 10.22
    n-decanol 0.44
    triethyl phosphate 3.68
    4-methyl-2-pentanol 0.5
    propionitrile 1.84
    vinylene carbonate 3.77
    1,1,2-trichlorotrifluoroethane 12.64
    DMS 4.2
    cumene 0.91
    2-octanol 0.37
    2-hexanone 2.23
    octyl acetate 1.17
    limonene 1.3
    1,2-dimethoxyethane 8.21
    ethyl orthosilicate 3.53
    tributyl phosphate 1.42
    diacetone alcohol 3.34
    N,N-dimethylaniline 2.72
    acrylonitrile 2.99
    aniline 1.55
    1,3-propanediol 0.77
    bromobenzene 2.38
    dibromomethane 9.84
    1,1,2,2-tetrachloroethane 18.08
    2-methyl-cyclohexyl acetate 3.86
    tetrabutyl urea 2.21
    diisobutyl methanol 1.01
    2-phenylethanol 2.04
    styrene 0.95
    dioctyl adipate 2.55
    dimethyl sulfate 7.95
    ethyl butyrate 3.37
    methyl lactate 1.63
    butyl lactate 1.43
    diethyl carbonate 3.28
    propanediol butyl ether 0.99
    triethyl orthoformate 3.74
    p-tert-butyltoluene 1.02
    methyl 4-tert-butylbenzoate 4.57
    morpholine 5.93
    tert-butylamine 0.59
    n-dodecanol 0.39
    dimethoxymethane 4.59
    ethylene carbonate 3.02
    cyrene 5.06
    2-ethoxyethyl acetate 3.65
    2-ethylhexyl acetate 2.73
    1,2,4-trichlorobenzene 5.04
    4-methylpyridine 3.4
    dibutyl ether 1.47
    2,6-dimethyl-4-heptanol 1.01
    DEF 4.07
    dimethyl isosorbide 12.01
    tetrachloroethylene 11.12
    eugenol 4.11
    triacetin 3.68
    span 80 2.33
    1,4-butanediol 0.35
    1,1-dichloroethane 5.0
    2-methyl-1-pentanol 0.95
    methyl formate 1.58
    2-methyl-1-butanol 0.66
    n-decane 0.12
    butyronitrile 1.12
    3,7-dimethyl-1-octanol 0.69
    1-chlorooctane 0.49
    1-chlorotetradecane 0.3
    n-nonane 0.09
    undecane 0.09
    tert-butylcyclohexane 0.19
    cyclooctane 0.07
    cyclopentanol 1.17
    tetrahydropyran 3.75
    tert-amyl methyl ether 1.91
    2,5,8-trioxanonane 10.36
    1-hexene 0.45
    2-isopropoxyethanol 2.14
    2,2,2-trifluoroethanol 2.21
    methyl butyrate 3.23

    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