5,7,4'-Trimethoxyflavone

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  • Identifiers

    CAS number
    5631-70-9

    Molecular formula
    C18H16O5

    SMILES
    COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 67.41%
    Phenolic 45.57%
    Fruity 44.0%
    Vanilla 41.64%
    Powdery 39.01%
    Floral 39.01%
    Spicy 38.58%
    Aromatic 32.09%
    Balsamic 31.9%
    Anisic 29.9%

     

    Flavor
    Bitter 81.94%
    Balsam 21.76%
    Parsley 21.23%
    Aniseed 20.25%
    Tarragon 19.98%
    Lovage 19.87%
    Ethyl benzoate 19.52%
    Cedarleaf 19.46%
    Ripe apricot 19.28%
    Eugenol 19.21%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.85 (neutral)

    Molecular weight
    312.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    522°C

    Melting point expt.

    • 156 - 157 °C

    Flash point

    • 191.17 ˚C est.

  • Synonyms

    • 5631-70-9
    • 5,7,4'-Trimethoxyflavone
    • 5,7,4'-Trimethylapigenin
    • 4',5,7-Trimethyl-apigenin
    • F50JU8E74U
    • DTXSID10204855
    • RefChem:27945
    • DTXCID40127346
    • 802-250-3
    • 4',5,7-Trimethoxyflavone
    • Apigenin trimethyl ether
    • Trimethylapigenin
    • 5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
    • 5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
    • Tri-O-methylapigenin
    • 5,?7,?4'-?Trimethoxyflavone
    • Apigenin 5,7,4'-trimethyl ether
    • MFCD00017636
    • 4H-1-Benzopyran-4-one, 5,7-dimethoxy-2-(4-methoxyphenyl)-
    • 5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-1-benzenopyran-4-one
    • 5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one
    • UNII-F50JU8E74U
    • Trimethylapogamin
    • Flavone, 4',5,7-trimethoxy-
    • Apigenin, trimethyl ether
    • Spectrum2_000471
    • Spectrum3_001138
    • Spectrum4_001985
    • Spectrum5_001684
    • 5,7,4'-rimethoxyflavone
    • 4',5,7-trimethoxy-flavone
    • Oprea1_073610
    • BSPBio_002635
    • KBioGR_002516
    • 5,7-dimethoxy-2-(4-methoxy-phenyl)-chromen-4-one
    • SPBio_000602
    • orb1299058
    • SCHEMBL1421585
    • CHEMBL1087720
    • SCHEMBL29350875
    • HY-N6818R
    • KBio3_002135
    • CHEBI:174981
    • 5,7,4;-TRIMETHOXYFLAVONE
    • Apigenin-4',5,7-Trimethyl Ether
    • HY-N6818
    • BDBM50420211
    • CCG-39959
    • LMPK12111071
    • AKOS024287224
    • EBC-467047
    • FT65787
    • NCGC00178563-01
    • AC-34786
    • MS-24548
    • ST098995
    • 5,?7,?4'-?Trimethoxyflavone (Standard)
    • DB-052890
    • CS-0100228
    • S0913
    • Trimethylapigenin; 4',5,7-Trimethoxyflavone;
    • E88583
    • 5,7,4 inverted exclamation marka-Trimethoxyflavone
    • BRD-K68806283-001-02-8
    • Q27277645
    • 5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one #
    • 4H-1-Benzenopyran-4-one, 5,7-dimethoxy-2-(4-methoxyphenyl)-
    • MTF
    • 5631-70-9

  • Applications

    5,7,4'-Trimethoxyflavone (CAS 5631-70-9) may be used as an intermediate in organic synthesis for pharmaceutical development and related small-molecule programs, supporting structure-activity exploration of flavone derivatives. It is also evaluated as a precursor or component in fragrance and flavor chemistry, contributing to aroma characteristics in select formulations. In cosmetics and personal care, it can be regarded as a specialty ingredient or fragrance-related precursor within regulatory formulation contexts. The compound is commonly encountered in research and development as a scaffold for libraries of flavonoid derivatives, enabling structure-activity studies. In analytical or manufacturing settings, it may serve as an analytical reference material or a workflow reagent in method development, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.18
    methanol 1.07
    isopropanol 1.09
    water 0.0
    ethyl acetate 7.82
    n-propanol 1.39
    acetone 11.5
    n-butanol 1.07
    acetonitrile 8.17
    DMF 32.86
    toluene 2.52
    isobutanol 1.41
    1,4-dioxane 21.05
    methyl acetate 14.31
    THF 59.76
    2-butanone 11.47
    n-pentanol 1.1
    sec-butanol 1.22
    n-hexane 0.07
    ethylene glycol 1.43
    NMP 49.04
    cyclohexane 0.19
    DMSO 115.41
    n-butyl acetate 5.32
    n-octanol 0.7
    chloroform 49.43
    n-propyl acetate 6.12
    acetic acid 11.44
    dichloromethane 75.12
    cyclohexanone 19.65
    propylene glycol 1.34
    isopropyl acetate 4.97
    DMAc 68.98
    2-ethoxyethanol 8.13
    isopentanol 1.59
    n-heptane 0.11
    ethyl formate 5.34
    1,2-dichloroethane 42.79
    n-hexanol 1.0
    2-methoxyethanol 13.71
    isobutyl acetate 4.28
    tetrachloromethane 1.9
    n-pentyl acetate 2.8
    transcutol 33.2
    n-heptanol 0.8
    ethylbenzene 1.38
    MIBK 4.35
    2-propoxyethanol 9.48
    tert-butanol 2.15
    MTBE 2.44
    2-butoxyethanol 4.85
    propionic acid 5.92
    o-xylene 1.83
    formic acid 4.14
    diethyl ether 2.45
    m-xylene 1.38
    p-xylene 2.48
    chlorobenzene 7.66
    dimethyl carbonate 10.57
    n-octane 0.05
    formamide 10.54
    cyclopentanone 36.07
    2-pentanone 5.53
    anisole 7.0
    cyclopentyl methyl ether 9.71
    gamma-butyrolactone 52.64
    1-methoxy-2-propanol 7.49
    pyridine 22.33
    3-pentanone 6.97
    furfural 46.82
    n-dodecane 0.07
    diethylene glycol 12.15
    diisopropyl ether 0.79
    tert-amyl alcohol 1.87
    acetylacetone 16.9
    n-hexadecane 0.1
    acetophenone 10.24
    methyl propionate 10.38
    isopentyl acetate 6.3
    trichloroethylene 90.07
    n-nonanol 0.9
    cyclohexanol 2.33
    benzyl alcohol 5.44
    2-ethylhexanol 1.34
    isooctanol 1.0
    dipropyl ether 2.8
    1,2-dichlorobenzene 9.93
    ethyl lactate 4.85
    propylene carbonate 17.23
    n-methylformamide 10.31
    2-pentanol 0.69
    n-pentane 0.04
    1-propoxy-2-propanol 6.04
    1-methoxy-2-propyl acetate 12.34
    2-(2-methoxypropoxy) propanol 10.76
    mesitylene 0.81
    ε-caprolactone 16.86
    p-cymene 1.55
    epichlorohydrin 89.95
    1,1,1-trichloroethane 16.28
    2-aminoethanol 1.96
    morpholine-4-carbaldehyde 43.27
    sulfolane 77.21
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 18.06
    n-hexyl acetate 3.19
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 9.91
    sec-butyl acetate 4.27
    tert-butyl acetate 6.53
    decalin 0.22
    glycerin 5.27
    diglyme 31.67
    acrylic acid 8.96
    isopropyl myristate 2.01
    n-butyric acid 4.88
    acetyl acetate 8.84
    di(2-ethylhexyl) phthalate 3.29
    ethyl propionate 6.81
    nitromethane 45.23
    1,2-diethoxyethane 8.87
    benzonitrile 7.72
    trioctyl phosphate 1.6
    1-bromopropane 6.73
    gamma-valerolactone 49.51
    n-decanol 0.73
    triethyl phosphate 6.72
    4-methyl-2-pentanol 0.79
    propionitrile 5.4
    vinylene carbonate 16.51
    1,1,2-trichlorotrifluoroethane 53.93
    DMS 10.73
    cumene 1.24
    2-octanol 0.52
    2-hexanone 5.77
    octyl acetate 2.21
    limonene 1.79
    1,2-dimethoxyethane 22.39
    ethyl orthosilicate 5.5
    tributyl phosphate 2.93
    diacetone alcohol 8.25
    N,N-dimethylaniline 5.06
    acrylonitrile 11.13
    aniline 5.85
    1,3-propanediol 3.19
    bromobenzene 7.79
    dibromomethane 27.83
    1,1,2,2-tetrachloroethane 58.1
    2-methyl-cyclohexyl acetate 7.51
    tetrabutyl urea 4.52
    diisobutyl methanol 1.27
    2-phenylethanol 5.08
    styrene 1.9
    dioctyl adipate 5.08
    dimethyl sulfate 30.15
    ethyl butyrate 6.31
    methyl lactate 7.73
    butyl lactate 3.37
    diethyl carbonate 6.43
    propanediol butyl ether 3.08
    triethyl orthoformate 6.27
    p-tert-butyltoluene 1.26
    methyl 4-tert-butylbenzoate 8.08
    morpholine 23.73
    tert-butylamine 0.88
    n-dodecanol 0.63
    dimethoxymethane 17.6
    ethylene carbonate 12.15
    cyrene 14.79
    2-ethoxyethyl acetate 8.13
    2-ethylhexyl acetate 5.1
    1,2,4-trichlorobenzene 15.12
    4-methylpyridine 13.84
    dibutyl ether 2.0
    2,6-dimethyl-4-heptanol 1.27
    DEF 11.18
    dimethyl isosorbide 27.6
    tetrachloroethylene 27.71
    eugenol 8.32
    triacetin 8.83
    span 80 5.26
    1,4-butanediol 1.35
    1,1-dichloroethane 14.89
    2-methyl-1-pentanol 1.72
    methyl formate 10.82
    2-methyl-1-butanol 1.39
    n-decane 0.11
    butyronitrile 3.65
    3,7-dimethyl-1-octanol 1.2
    1-chlorooctane 0.73
    1-chlorotetradecane 0.41
    n-nonane 0.07
    undecane 0.09
    tert-butylcyclohexane 0.17
    cyclooctane 0.06
    cyclopentanol 4.44
    tetrahydropyran 9.84
    tert-amyl methyl ether 2.3
    2,5,8-trioxanonane 24.19
    1-hexene 0.45
    2-isopropoxyethanol 5.72
    2,2,2-trifluoroethanol 7.75
    methyl butyrate 8.16

    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