2-(3,4-Dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxy-4H-1-benzopyran-4-one

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  • Identifiers

    CAS number
    149402-88-0

    Molecular formula
    C20H20O8

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

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 56.38%
    Spicy 54.28%
    Vanilla 50.01%
    Smoky 43.92%
    Woody 42.58%
    Balsamic 39.53%
    Burnt 38.32%
    Sweet 37.39%
    Powdery 35.05%
    Fruity 34.02%

     

    Flavor
    Bitter 78.08%
    Bland 25.58%
    Parsley 23.03%
    Eugenol 22.81%
    Spice 20.29%
    Sweet-like 20.1%
    Cedarleaf 19.98%
    Ham 19.6%
    Allspice 19.37%
    Lovage 19.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.4 (neutral)

    Molecular weight
    388.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    945°C

    Melting point expt.

    • 190 - 191 °C

    Flash point

    • 204.55 ˚C est.

  • Synonyms

    • UNII-8YB4C23QVN
    • 8YB4C23QVN
    • 2-(3,4-Dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxy-4H-1-benzopyran-4-one
    • 149402-88-0
    • 2-(3,4-Dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxy-4H-chromen-4-one
    • 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxy-
    • RefChem:25899
    • 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone
    • 7-hydroxy-5,6,8,3',4'-pentamethoxyflavone
    • Compound NP-002941
    • SCHEMBL25225757
    • CHEBI:175934
    • DTXSID901150108
    • AKOS040739921
    • Q27271200
    • 2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxychromen-4-one
    • 149402-88-0

  • Applications

    Chemical name: 2-(3,4-Dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxy-4H-1-benzopyran-4-one; CAS number: 149402-88-0. It is primarily used as a synthetic building block in medicinal and fine-chemical research, providing a flavonoid/chromone-like scaffold for designing new compounds and as an intermediate in pharmaceutical workflows with opportunities for library generation through selective modification of its hydroxy and methoxy groups. In cosmetics and personal care, it may be evaluated as an antioxidant scaffold or colorant component within formulation limits. In coatings, inks, and polymers, it can function as a dye precursor or UV-stabilizing additive in suitable formulations. In research settings, chromone derivatives are explored as fluorophores or optoelectronic materials, so this compound may have utility in analytical or electronic-material investigations under appropriate conditions. Any specific use should comply with local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.14
    methanol 0.13
    isopropanol 0.14
    water 0.0
    ethyl acetate 1.14
    n-propanol 0.24
    acetone 0.77
    n-butanol 0.19
    acetonitrile 0.67
    DMF 3.19
    toluene 0.22
    isobutanol 0.22
    1,4-dioxane 1.61
    methyl acetate 1.59
    THF 3.79
    2-butanone 1.26
    n-pentanol 0.26
    sec-butanol 0.22
    n-hexane 0.04
    ethylene glycol 0.2
    NMP 11.25
    cyclohexane 0.07
    DMSO 4.44
    n-butyl acetate 1.14
    n-octanol 0.3
    chloroform 2.83
    n-propyl acetate 1.05
    acetic acid 1.49
    dichloromethane 4.27
    cyclohexanone 2.91
    propylene glycol 0.09
    isopropyl acetate 0.69
    DMAc 7.21
    2-ethoxyethanol 1.17
    isopentanol 0.25
    n-heptane 0.08
    ethyl formate 0.75
    1,2-dichloroethane 2.83
    n-hexanol 0.3
    2-methoxyethanol 1.19
    isobutyl acetate 0.7
    tetrachloromethane 0.48
    n-pentyl acetate 1.11
    transcutol 2.43
    n-heptanol 0.37
    ethylbenzene 0.24
    MIBK 0.58
    2-propoxyethanol 1.74
    tert-butanol 0.3
    MTBE 0.36
    2-butoxyethanol 1.42
    propionic acid 0.95
    o-xylene 0.32
    formic acid 0.89
    diethyl ether 0.39
    m-xylene 0.19
    p-xylene 0.4
    chlorobenzene 0.58
    dimethyl carbonate 1.72
    n-octane 0.04
    formamide 1.76
    cyclopentanone 4.53
    2-pentanone 0.69
    anisole 0.56
    cyclopentyl methyl ether 1.08
    gamma-butyrolactone 7.49
    1-methoxy-2-propanol 0.72
    pyridine 2.44
    3-pentanone 1.09
    furfural 6.2
    n-dodecane 0.04
    diethylene glycol 1.75
    diisopropyl ether 0.16
    tert-amyl alcohol 0.38
    acetylacetone 1.65
    n-hexadecane 0.05
    acetophenone 1.43
    methyl propionate 1.59
    isopentyl acetate 1.27
    trichloroethylene 6.83
    n-nonanol 0.38
    cyclohexanol 0.43
    benzyl alcohol 0.65
    2-ethylhexanol 0.43
    isooctanol 0.39
    dipropyl ether 0.65
    1,2-dichlorobenzene 1.08
    ethyl lactate 0.81
    propylene carbonate 2.72
    n-methylformamide 1.3
    2-pentanol 0.15
    n-pentane 0.03
    1-propoxy-2-propanol 1.12
    1-methoxy-2-propyl acetate 1.9
    2-(2-methoxypropoxy) propanol 1.91
    mesitylene 0.15
    ε-caprolactone 3.03
    p-cymene 0.45
    epichlorohydrin 6.95
    1,1,1-trichloroethane 1.51
    2-aminoethanol 0.25
    morpholine-4-carbaldehyde 6.26
    sulfolane 13.26
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 1.92
    n-hexyl acetate 1.02
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 1.73
    sec-butyl acetate 0.71
    tert-butyl acetate 0.94
    decalin 0.08
    glycerin 0.47
    diglyme 4.77
    acrylic acid 1.5
    isopropyl myristate 0.52
    n-butyric acid 0.75
    acetyl acetate 1.27
    di(2-ethylhexyl) phthalate 0.85
    ethyl propionate 1.23
    nitromethane 5.39
    1,2-diethoxyethane 1.24
    benzonitrile 0.99
    trioctyl phosphate 0.59
    1-bromopropane 0.69
    gamma-valerolactone 6.5
    n-decanol 0.29
    triethyl phosphate 1.46
    4-methyl-2-pentanol 0.15
    propionitrile 0.77
    vinylene carbonate 2.57
    1,1,2-trichlorotrifluoroethane 7.71
    DMS 2.22
    cumene 0.25
    2-octanol 0.26
    2-hexanone 0.96
    octyl acetate 0.65
    limonene 0.5
    1,2-dimethoxyethane 2.67
    ethyl orthosilicate 1.25
    tributyl phosphate 0.78
    diacetone alcohol 1.27
    N,N-dimethylaniline 0.71
    acrylonitrile 1.5
    aniline 0.47
    1,3-propanediol 0.38
    bromobenzene 0.54
    dibromomethane 1.8
    1,1,2,2-tetrachloroethane 4.47
    2-methyl-cyclohexyl acetate 1.6
    tetrabutyl urea 1.29
    diisobutyl methanol 0.31
    2-phenylethanol 0.99
    styrene 0.22
    dioctyl adipate 1.12
    dimethyl sulfate 5.31
    ethyl butyrate 1.18
    methyl lactate 0.99
    butyl lactate 0.98
    diethyl carbonate 1.12
    propanediol butyl ether 0.7
    triethyl orthoformate 1.3
    p-tert-butyltoluene 0.38
    methyl 4-tert-butylbenzoate 2.15
    morpholine 2.02
    tert-butylamine 0.16
    n-dodecanol 0.23
    dimethoxymethane 1.87
    ethylene carbonate 1.86
    cyrene 3.27
    2-ethoxyethyl acetate 2.04
    2-ethylhexyl acetate 1.19
    1,2,4-trichlorobenzene 1.72
    4-methylpyridine 1.38
    dibutyl ether 0.49
    2,6-dimethyl-4-heptanol 0.31
    DEF 1.86
    dimethyl isosorbide 5.22
    tetrachloroethylene 3.62
    eugenol 1.92
    triacetin 2.05
    span 80 1.12
    1,4-butanediol 0.23
    1,1-dichloroethane 0.98
    2-methyl-1-pentanol 0.37
    methyl formate 1.39
    2-methyl-1-butanol 0.27
    n-decane 0.07
    butyronitrile 0.46
    3,7-dimethyl-1-octanol 0.35
    1-chlorooctane 0.29
    1-chlorotetradecane 0.15
    n-nonane 0.05
    undecane 0.05
    tert-butylcyclohexane 0.05
    cyclooctane 0.03
    cyclopentanol 0.68
    tetrahydropyran 0.91
    tert-amyl methyl ether 0.47
    2,5,8-trioxanonane 3.62
    1-hexene 0.12
    2-isopropoxyethanol 0.99
    2,2,2-trifluoroethanol 1.6
    methyl butyrate 1.36

    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