3,4',5,6,8-Pentamethoxyflavone

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  • Identifiers

    CAS number
    62953-03-1

    Molecular formula
    C20H20O7

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

    Safety labels

  • Odor profile

    Fragrance
    Spicy 53.97%
    Vanilla 50.62%
    Phenolic 49.07%
    Fruity 47.0%
    Floral 46.95%
    Sweet 46.8%
    Woody 38.44%
    Powdery 38.2%
    Smoky 35.76%
    Balsamic 35.76%

     

    Flavor
    Bitter 82.26%
    Parsley 22.84%
    Bland 21.89%
    Eugenol 21.55%
    Cedarleaf 19.96%
    Lovage 19.74%
    Sweet-like 19.52%
    Ripe apricot 19.38%
    Carrot 19.31%
    Aniseed 19.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.64 (neutral)

    Molecular weight
    372.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    751°C

    Melting point expt.

    • 142 - 144 °C

    Flash point

    • 195.61 ˚C est.

  • Synonyms

    • 3,4',5,6,8-Pentamethoxyflavone
    • SCHEMBL29934461
    • CHEBI:175777
    • DTXSID801178913
    • 3,5,6,8,4'-pentamethoxyflavone
    • 3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
    • 3,5,6,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
    • 62953-03-1
    • 62953-03-1

  • Applications

    3,4',5,6,8-Pentamethoxyflavone (CAS 62953-03-1) is principally used as an intermediate and building block in the synthesis and exploration of flavonoid derivatives for pharmaceutical and agrochemical research. It is often evaluated as a specialty precursor in fragrance and flavor chemistry and as a component in cosmetic/personal care formulations where polyphenolic functionality is relevant. In analytical chemistry, it may serve as a reference standard for method development and validation. It has also been investigated as a starting material or additive in coatings, inks, and other industrial research contexts, subject to formulation constraints and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.62
    methanol 0.52
    isopropanol 0.55
    water 0.01
    ethyl acetate 8.02
    n-propanol 0.79
    acetone 4.7
    n-butanol 0.68
    acetonitrile 4.68
    DMF 11.84
    toluene 1.62
    isobutanol 0.78
    1,4-dioxane 6.63
    methyl acetate 9.52
    THF 14.67
    2-butanone 5.59
    n-pentanol 0.74
    sec-butanol 0.75
    n-hexane 0.15
    ethylene glycol 0.74
    NMP 39.95
    cyclohexane 0.42
    DMSO 13.6
    n-butyl acetate 4.71
    n-octanol 0.63
    chloroform 35.04
    n-propyl acetate 4.68
    acetic acid 9.46
    dichloromethane 49.41
    cyclohexanone 11.93
    propylene glycol 0.35
    isopropyl acetate 4.55
    DMAc 25.58
    2-ethoxyethanol 3.2
    isopentanol 0.94
    n-heptane 0.25
    ethyl formate 4.09
    1,2-dichloroethane 22.83
    n-hexanol 0.88
    2-methoxyethanol 4.09
    isobutyl acetate 2.64
    tetrachloromethane 4.24
    n-pentyl acetate 3.2
    transcutol 8.16
    n-heptanol 0.86
    ethylbenzene 1.36
    MIBK 2.69
    2-propoxyethanol 4.51
    tert-butanol 1.09
    MTBE 1.72
    2-butoxyethanol 3.39
    propionic acid 4.7
    o-xylene 2.1
    formic acid 4.15
    diethyl ether 1.89
    m-xylene 1.34
    p-xylene 2.12
    chlorobenzene 5.11
    dimethyl carbonate 10.9
    n-octane 0.11
    formamide 8.85
    cyclopentanone 19.6
    2-pentanone 3.48
    anisole 3.14
    cyclopentyl methyl ether 5.11
    gamma-butyrolactone 36.93
    1-methoxy-2-propanol 2.62
    pyridine 12.09
    3-pentanone 5.5
    furfural 29.83
    n-dodecane 0.1
    diethylene glycol 4.91
    diisopropyl ether 0.86
    tert-amyl alcohol 1.27
    acetylacetone 10.49
    n-hexadecane 0.12
    acetophenone 6.63
    methyl propionate 9.29
    isopentyl acetate 4.93
    trichloroethylene 64.33
    n-nonanol 0.79
    cyclohexanol 1.85
    benzyl alcohol 2.89
    2-ethylhexanol 1.23
    isooctanol 0.93
    dipropyl ether 2.06
    1,2-dichlorobenzene 8.37
    ethyl lactate 3.16
    propylene carbonate 15.18
    n-methylformamide 5.58
    2-pentanol 0.62
    n-pentane 0.13
    1-propoxy-2-propanol 2.98
    1-methoxy-2-propyl acetate 8.28
    2-(2-methoxypropoxy) propanol 5.18
    mesitylene 0.98
    ε-caprolactone 13.58
    p-cymene 1.85
    epichlorohydrin 36.51
    1,1,1-trichloroethane 15.85
    2-aminoethanol 0.86
    morpholine-4-carbaldehyde 23.65
    sulfolane 44.97
    2,2,4-trimethylpentane 0.19
    2-methyltetrahydrofuran 7.92
    n-hexyl acetate 2.91
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 4.34
    sec-butyl acetate 3.31
    tert-butyl acetate 5.31
    decalin 0.39
    glycerin 1.69
    diglyme 14.36
    acrylic acid 8.14
    isopropyl myristate 1.48
    n-butyric acid 4.16
    acetyl acetate 10.76
    di(2-ethylhexyl) phthalate 2.46
    ethyl propionate 5.91
    nitromethane 30.71
    1,2-diethoxyethane 3.6
    benzonitrile 4.68
    trioctyl phosphate 1.47
    1-bromopropane 4.38
    gamma-valerolactone 24.51
    n-decanol 0.61
    triethyl phosphate 5.72
    4-methyl-2-pentanol 0.6
    propionitrile 3.4
    vinylene carbonate 15.32
    1,1,2-trichlorotrifluoroethane 35.67
    DMS 10.37
    cumene 1.24
    2-octanol 0.58
    2-hexanone 2.94
    octyl acetate 1.77
    limonene 2.1
    1,2-dimethoxyethane 7.87
    ethyl orthosilicate 4.66
    tributyl phosphate 2.15
    diacetone alcohol 5.25
    N,N-dimethylaniline 3.41
    acrylonitrile 7.09
    aniline 3.22
    1,3-propanediol 1.3
    bromobenzene 5.57
    dibromomethane 17.9
    1,1,2,2-tetrachloroethane 36.49
    2-methyl-cyclohexyl acetate 5.78
    tetrabutyl urea 3.2
    diisobutyl methanol 1.04
    2-phenylethanol 3.55
    styrene 1.48
    dioctyl adipate 3.38
    dimethyl sulfate 26.69
    ethyl butyrate 5.1
    methyl lactate 5.03
    butyl lactate 2.73
    diethyl carbonate 5.71
    propanediol butyl ether 1.59
    triethyl orthoformate 4.93
    p-tert-butyltoluene 1.61
    methyl 4-tert-butylbenzoate 7.25
    morpholine 7.4
    tert-butylamine 0.7
    n-dodecanol 0.5
    dimethoxymethane 7.73
    ethylene carbonate 11.27
    cyrene 9.63
    2-ethoxyethyl acetate 6.46
    2-ethylhexyl acetate 4.47
    1,2,4-trichlorobenzene 12.42
    4-methylpyridine 7.54
    dibutyl ether 1.26
    2,6-dimethyl-4-heptanol 1.04
    DEF 8.82
    dimethyl isosorbide 16.5
    tetrachloroethylene 27.87
    eugenol 6.09
    triacetin 7.03
    span 80 3.05
    1,4-butanediol 0.7
    1,1-dichloroethane 9.35
    2-methyl-1-pentanol 1.12
    methyl formate 6.58
    2-methyl-1-butanol 0.97
    n-decane 0.16
    butyronitrile 2.1
    3,7-dimethyl-1-octanol 0.89
    1-chlorooctane 0.74
    1-chlorotetradecane 0.38
    n-nonane 0.13
    undecane 0.12
    tert-butylcyclohexane 0.27
    cyclooctane 0.17
    cyclopentanol 2.66
    tetrahydropyran 4.09
    tert-amyl methyl ether 2.1
    2,5,8-trioxanonane 10.33
    1-hexene 0.52
    2-isopropoxyethanol 2.62
    2,2,2-trifluoroethanol 9.28
    methyl butyrate 6.31

    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