5,7-Dimethoxyisoflavone

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  • Identifiers

    CAS number
    26964-35-2

    Molecular formula
    C17H14O4

    SMILES
    COC1=CC2=C(C(=C1)OC)C(=O)C(=CO2)C3=CC=CC=C3

    Safety labels

  • Odor profile

    Fragrance
    Sweet 61.75%
    Fruity 46.38%
    Floral 43.47%
    Phenolic 38.8%
    Spicy 37.84%
    Powdery 37.41%
    Balsamic 33.47%
    Vanilla 33.3%
    Aromatic 29.46%
    Coumarinic 26.04%

     

    Flavor
    Bitter 87.78%
    Parsley 20.01%
    Lovage 19.94%
    Balsam 19.38%
    Cedarleaf 19.31%
    Aniseed 19.03%
    Tarragon 18.89%
    Ethyl benzoate 18.75%
    Ripe apricot 18.67%
    Very strong 18.62%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.55 (neutral)

    Molecular weight
    282.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    470°C

    Melting point expt.

    • 122 - 123 °C

    Flash point

    • 177.16 ˚C est.

  • Synonyms

    • 5,7-Dimethoxyisoflavone
    • 26964-35-2
    • Isoflavone, 5,7-dimethoxy-
    • NE98V0XL72
    • UNII-NE98V0XL72
    • DTXSID60425119
    • 4H-1-Benzopyran-4-one, 5,7-dimethoxy-3-phenyl-
    • RefChem:101387
    • DTXCID10375953
    • 5,7-dimethoxy-3-phenylchromen-4-one
    • 5,7-Dimethoxy-3-phenyl-4H-chromen-4-one
    • KBio2_002369
    • Spectrum_001856
    • Spectrum2_000045
    • Spectrum3_001141
    • Spectrum4_000195
    • Spectrum4_001988
    • 5,7-Dimethoxy-3-phenyl-4H-1-benzopyran-4-one
    • 4H-1-Benzopyran-4-one,5,7-dimethoxy-3-phenyl-
    • BSPBio_002661
    • KBioGR_000769
    • KBioGR_002522
    • KBioSS_002373
    • SPECTRUM240576
    • SPBio_000169
    • CHEMBL308688
    • SCHEMBL1675985
    • KBio2_004937
    • KBio2_007505
    • KBio3_002161
    • CHEBI:174686
    • CCG-38349
    • LMPK12050159
    • FD66629
    • SDCCGMLS-0066469.P001
    • 5,7-Dimethoxy-3-phenyl-chromen-4-one
    • NCGC00095549-01
    • NCGC00095549-02
    • NCGC00178547-01
    • BRD-K41321810-001-02-2
    • Q27284826
    • 26964-35-2

  • Applications

    5,7-Dimethoxyisoflavone (CAS 26964-35-2) is primarily used as an intermediate and building block in organic synthesis, enabling access to flavonoid derivatives for pharmaceutical and agrochemical research. It is commonly employed as a scaffold in medicinal chemistry studies to explore structure-activity relationships and to support the development of related compounds. The material also functions as a research reagent in natural product and flavonoid biosynthesis investigations, helping academic and contract laboratories evaluate biological activity patterns. In industrial manufacturing settings, it may be used as a starting point for the preparation of specialized flavonoid derivatives and related materials, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.66
    methanol 3.29
    isopropanol 2.02
    water 0.0
    ethyl acetate 8.89
    n-propanol 3.58
    acetone 19.24
    n-butanol 2.69
    acetonitrile 11.03
    DMF 58.87
    toluene 7.86
    isobutanol 2.75
    1,4-dioxane 31.97
    methyl acetate 17.87
    THF 84.3
    2-butanone 17.29
    n-pentanol 2.66
    sec-butanol 1.83
    n-hexane 0.08
    ethylene glycol 3.34
    NMP 64.75
    cyclohexane 0.36
    DMSO 115.86
    n-butyl acetate 6.88
    n-octanol 1.19
    chloroform 64.82
    n-propyl acetate 8.21
    acetic acid 14.15
    dichloromethane 97.02
    cyclohexanone 33.88
    propylene glycol 2.56
    isopropyl acetate 5.26
    DMAc 69.37
    2-ethoxyethanol 14.02
    isopentanol 3.19
    n-heptane 0.13
    ethyl formate 11.18
    1,2-dichloroethane 68.41
    n-hexanol 2.65
    2-methoxyethanol 31.41
    isobutyl acetate 6.47
    tetrachloromethane 2.58
    n-pentyl acetate 4.42
    transcutol 36.08
    n-heptanol 1.66
    ethylbenzene 3.13
    MIBK 6.37
    2-propoxyethanol 15.63
    tert-butanol 3.06
    MTBE 2.17
    2-butoxyethanol 8.32
    propionic acid 8.7
    o-xylene 3.98
    formic acid 6.92
    diethyl ether 2.5
    m-xylene 3.56
    p-xylene 4.97
    chlorobenzene 18.49
    dimethyl carbonate 12.2
    n-octane 0.06
    formamide 15.66
    cyclopentanone 62.22
    2-pentanone 8.89
    anisole 10.61
    cyclopentyl methyl ether 13.05
    gamma-butyrolactone 70.92
    1-methoxy-2-propanol 12.9
    pyridine 56.74
    3-pentanone 8.12
    furfural 80.31
    n-dodecane 0.1
    diethylene glycol 20.17
    diisopropyl ether 0.65
    tert-amyl alcohol 2.28
    acetylacetone 20.93
    n-hexadecane 0.13
    acetophenone 15.66
    methyl propionate 12.97
    isopentyl acetate 8.01
    trichloroethylene 151.11
    n-nonanol 1.45
    cyclohexanol 4.43
    benzyl alcohol 12.24
    2-ethylhexanol 2.46
    isooctanol 1.8
    dipropyl ether 2.68
    1,2-dichlorobenzene 18.41
    ethyl lactate 6.3
    propylene carbonate 25.98
    n-methylformamide 20.85
    2-pentanol 1.08
    n-pentane 0.05
    1-propoxy-2-propanol 8.08
    1-methoxy-2-propyl acetate 13.34
    2-(2-methoxypropoxy) propanol 11.35
    mesitylene 1.69
    ε-caprolactone 24.65
    p-cymene 2.66
    epichlorohydrin 140.68
    1,1,1-trichloroethane 22.18
    2-aminoethanol 4.63
    morpholine-4-carbaldehyde 55.49
    sulfolane 92.19
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 24.59
    n-hexyl acetate 4.74
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 13.6
    sec-butyl acetate 4.88
    tert-butyl acetate 6.58
    decalin 0.3
    glycerin 9.11
    diglyme 35.72
    acrylic acid 13.52
    isopropyl myristate 2.39
    n-butyric acid 9.22
    acetyl acetate 8.96
    di(2-ethylhexyl) phthalate 5.02
    ethyl propionate 7.05
    nitromethane 50.53
    1,2-diethoxyethane 8.66
    benzonitrile 16.97
    trioctyl phosphate 2.38
    1-bromopropane 9.92
    gamma-valerolactone 82.84
    n-decanol 1.18
    triethyl phosphate 6.08
    4-methyl-2-pentanol 1.21
    propionitrile 8.73
    vinylene carbonate 27.04
    1,1,2-trichlorotrifluoroethane 73.94
    DMS 13.32
    cumene 2.31
    2-octanol 0.91
    2-hexanone 8.68
    octyl acetate 2.96
    limonene 2.75
    1,2-dimethoxyethane 29.54
    ethyl orthosilicate 5.23
    tributyl phosphate 3.64
    diacetone alcohol 11.34
    N,N-dimethylaniline 6.91
    acrylonitrile 19.32
    aniline 13.29
    1,3-propanediol 8.54
    bromobenzene 18.83
    dibromomethane 38.26
    1,1,2,2-tetrachloroethane 88.46
    2-methyl-cyclohexyl acetate 8.65
    tetrabutyl urea 6.06
    diisobutyl methanol 1.76
    2-phenylethanol 11.14
    styrene 4.38
    dioctyl adipate 5.83
    dimethyl sulfate 28.73
    ethyl butyrate 6.3
    methyl lactate 9.92
    butyl lactate 5.4
    diethyl carbonate 6.17
    propanediol butyl ether 5.46
    triethyl orthoformate 5.94
    p-tert-butyltoluene 2.02
    methyl 4-tert-butylbenzoate 10.64
    morpholine 39.87
    tert-butylamine 1.21
    n-dodecanol 0.98
    dimethoxymethane 28.5
    ethylene carbonate 18.95
    cyrene 18.8
    2-ethoxyethyl acetate 11.26
    2-ethylhexyl acetate 6.3
    1,2,4-trichlorobenzene 27.25
    4-methylpyridine 31.47
    dibutyl ether 2.09
    2,6-dimethyl-4-heptanol 1.76
    DEF 14.57
    dimethyl isosorbide 28.73
    tetrachloroethylene 46.49
    eugenol 12.92
    triacetin 8.97
    span 80 7.36
    1,4-butanediol 2.81
    1,1-dichloroethane 21.16
    2-methyl-1-pentanol 3.34
    methyl formate 23.54
    2-methyl-1-butanol 2.67
    n-decane 0.13
    butyronitrile 6.9
    3,7-dimethyl-1-octanol 1.85
    1-chlorooctane 1.06
    1-chlorotetradecane 0.61
    n-nonane 0.09
    undecane 0.11
    tert-butylcyclohexane 0.22
    cyclooctane 0.09
    cyclopentanol 8.14
    tetrahydropyran 16.82
    tert-amyl methyl ether 2.18
    2,5,8-trioxanonane 25.02
    1-hexene 0.68
    2-isopropoxyethanol 8.28
    2,2,2-trifluoroethanol 8.0
    methyl butyrate 11.01

    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