5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

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  • Identifiers

    CAS number
    50439-47-9

    Molecular formula
    C20H20O9

    SMILES
    COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 60.83%
    Spicy 53.7%
    Vanilla 51.26%
    Smoky 46.72%
    Burnt 42.88%
    Woody 42.53%
    Balsamic 42.4%
    Sweet 35.44%
    Powdery 33.88%
    Clove 29.62%

     

    Flavor
    Bitter 71.53%
    Bland 26.77%
    Eugenol 23.64%
    Parsley 23.03%
    Spice 21.67%
    Sweet-like 20.51%
    Ham 20.41%
    Allspice 20.14%
    Odorless 20.08%
    Smoky 20.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.38 (weak base)

    Molecular weight
    404.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    937°C

    Flash point

    • 217.08 ˚C est.

  • Synonyms

    • 5,4'-Dihydroxy-3,6,7,8,3'-pentamethoxyflavone
    • 50439-47-9
    • PYF99PJ2WQ
    • 5,4'-Dioh-3,6,7,8,3'-pmf
    • DTXSID60198477
    • NSC-333051
    • 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
    • 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one
    • 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7,8-tetramethoxy-
    • RefChem:913407
    • DTXCID90120968
    • 3'-Methoxycalycopterin
    • MS/433
    • 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7,8-tetramethoxy-4h-chromen-4-one
    • CHEMBL59220
    • NSC 333051
    • UNII-PYF99PJ2WQ
    • SCHEMBL28652987
    • BDBM50064898
    • LMPK12113340
    • NSC333051
    • DB-263363
    • 5,4''-dihydroxy-3,6,7,8,3''-pentamethoxyflavone
    • 5,4''dihydroxy-3,6,7,8,3''-pentamethoxyflavone
    • 4',5-DIHYDROXY-3,6,7,8,3'-PENTAMETHOXYFLAVONE
    • 5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7,8-tetramethoxy-chromen-4-one
    • 50439-47-9

  • Applications

    5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7,8-tetramethoxy-4H-1-benzopyran-4-one, CAS 50439-47-9, is typically viewed as a building block and intermediate in flavonoid-type syntheses and benzopyran chemistry, used to support research and development in pharmaceuticals. In the pharmaceutical sector, it is commonly employed as an intermediate to assemble more complex flavonoid derivatives or as a scaffold for structure-activity studies of flavonoid-like compounds. In cosmetics and personal care, it can be evaluated as a research ingredient for flavone-based formulations, providing a framework for synthesis of derivatives. In other industries such as coatings/inks and polymers, it may serve as an intermediate or precursor for functional benzopyran/methoxy-containing compounds, depending on formulation needs and regulatory constraints. Other potential applications remain exploratory and are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.18
    methanol 0.19
    isopropanol 0.16
    water 0.0
    ethyl acetate 1.09
    n-propanol 0.3
    acetone 0.49
    n-butanol 0.25
    acetonitrile 0.43
    DMF 4.32
    toluene 0.09
    isobutanol 0.24
    1,4-dioxane 0.87
    methyl acetate 1.38
    THF 2.31
    2-butanone 1.06
    n-pentanol 0.25
    sec-butanol 0.3
    n-hexane 0.03
    ethylene glycol 0.28
    NMP 15.29
    cyclohexane 0.03
    DMSO 5.13
    n-butyl acetate 1.08
    n-octanol 0.27
    chloroform 2.07
    n-propyl acetate 0.74
    acetic acid 1.91
    dichloromethane 3.04
    cyclohexanone 2.08
    propylene glycol 0.19
    isopropyl acetate 0.62
    DMAc 8.9
    2-ethoxyethanol 1.26
    isopentanol 0.27
    n-heptane 0.05
    ethyl formate 0.77
    1,2-dichloroethane 1.81
    n-hexanol 0.33
    2-methoxyethanol 1.78
    isobutyl acetate 0.38
    tetrachloromethane 0.32
    n-pentyl acetate 0.97
    transcutol 2.87
    n-heptanol 0.36
    ethylbenzene 0.11
    MIBK 0.47
    2-propoxyethanol 2.09
    tert-butanol 0.29
    MTBE 0.3
    2-butoxyethanol 1.47
    propionic acid 1.37
    o-xylene 0.15
    formic acid 1.33
    diethyl ether 0.33
    m-xylene 0.09
    p-xylene 0.14
    chlorobenzene 0.27
    dimethyl carbonate 1.99
    n-octane 0.03
    formamide 2.51
    cyclopentanone 3.55
    2-pentanone 0.65
    anisole 0.31
    cyclopentyl methyl ether 0.8
    gamma-butyrolactone 7.09
    1-methoxy-2-propanol 1.26
    pyridine 1.29
    3-pentanone 0.92
    furfural 5.44
    n-dodecane 0.02
    diethylene glycol 2.05
    diisopropyl ether 0.11
    tert-amyl alcohol 0.47
    acetylacetone 1.35
    n-hexadecane 0.03
    acetophenone 0.94
    methyl propionate 1.93
    isopentyl acetate 1.05
    trichloroethylene 4.45
    n-nonanol 0.34
    cyclohexanol 0.44
    benzyl alcohol 0.46
    2-ethylhexanol 0.38
    isooctanol 0.34
    dipropyl ether 0.5
    1,2-dichlorobenzene 0.58
    ethyl lactate 0.94
    propylene carbonate 2.65
    n-methylformamide 1.89
    2-pentanol 0.21
    n-pentane 0.02
    1-propoxy-2-propanol 1.46
    1-methoxy-2-propyl acetate 2.12
    2-(2-methoxypropoxy) propanol 2.0
    mesitylene 0.07
    ε-caprolactone 2.79
    p-cymene 0.27
    epichlorohydrin 5.27
    1,1,1-trichloroethane 0.91
    2-aminoethanol 0.38
    morpholine-4-carbaldehyde 7.27
    sulfolane 15.37
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 1.31
    n-hexyl acetate 0.95
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 1.78
    sec-butyl acetate 0.52
    tert-butyl acetate 0.83
    decalin 0.04
    glycerin 1.02
    diglyme 4.62
    acrylic acid 2.13
    isopropyl myristate 0.38
    n-butyric acid 1.1
    acetyl acetate 1.05
    di(2-ethylhexyl) phthalate 0.64
    ethyl propionate 1.02
    nitromethane 5.58
    1,2-diethoxyethane 0.92
    benzonitrile 0.5
    trioctyl phosphate 0.52
    1-bromopropane 0.52
    gamma-valerolactone 5.98
    n-decanol 0.24
    triethyl phosphate 1.33
    4-methyl-2-pentanol 0.16
    propionitrile 0.54
    vinylene carbonate 2.46
    1,1,2-trichlorotrifluoroethane 9.28
    DMS 2.13
    cumene 0.12
    2-octanol 0.24
    2-hexanone 0.64
    octyl acetate 0.54
    limonene 0.38
    1,2-dimethoxyethane 2.13
    ethyl orthosilicate 1.1
    tributyl phosphate 0.66
    diacetone alcohol 1.48
    N,N-dimethylaniline 0.5
    acrylonitrile 1.13
    aniline 0.36
    1,3-propanediol 0.57
    bromobenzene 0.24
    dibromomethane 1.24
    1,1,2,2-tetrachloroethane 3.67
    2-methyl-cyclohexyl acetate 1.14
    tetrabutyl urea 1.14
    diisobutyl methanol 0.26
    2-phenylethanol 0.73
    styrene 0.1
    dioctyl adipate 0.85
    dimethyl sulfate 6.97
    ethyl butyrate 1.02
    methyl lactate 1.82
    butyl lactate 1.16
    diethyl carbonate 0.97
    propanediol butyl ether 0.89
    triethyl orthoformate 1.15
    p-tert-butyltoluene 0.24
    methyl 4-tert-butylbenzoate 2.03
    morpholine 1.56
    tert-butylamine 0.14
    n-dodecanol 0.18
    dimethoxymethane 1.96
    ethylene carbonate 1.72
    cyrene 3.37
    2-ethoxyethyl acetate 1.84
    2-ethylhexyl acetate 0.97
    1,2,4-trichlorobenzene 1.01
    4-methylpyridine 0.77
    dibutyl ether 0.34
    2,6-dimethyl-4-heptanol 0.26
    DEF 2.47
    dimethyl isosorbide 5.06
    tetrachloroethylene 2.62
    eugenol 1.77
    triacetin 1.98
    span 80 1.29
    1,4-butanediol 0.25
    1,1-dichloroethane 0.6
    2-methyl-1-pentanol 0.34
    methyl formate 1.56
    2-methyl-1-butanol 0.35
    n-decane 0.04
    butyronitrile 0.34
    3,7-dimethyl-1-octanol 0.29
    1-chlorooctane 0.18
    1-chlorotetradecane 0.09
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.03
    cyclooctane 0.02
    cyclopentanol 0.65
    tetrahydropyran 0.57
    tert-amyl methyl ether 0.5
    2,5,8-trioxanonane 3.22
    1-hexene 0.08
    2-isopropoxyethanol 0.88
    2,2,2-trifluoroethanol 2.09
    methyl butyrate 1.19

    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