2-(3,4-Dimethoxyphenyl)-7-hydroxy-5,6-dimethoxychromen-4-one

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  • Identifiers

    CAS number
    40983-99-1

    Molecular formula
    C19H18O7

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

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 57.67%
    Vanilla 52.94%
    Spicy 52.0%
    Sweet 45.06%
    Smoky 42.84%
    Woody 41.15%
    Balsamic 38.93%
    Powdery 36.41%
    Burnt 36.38%
    Fruity 31.01%

     

    Flavor
    Bitter 81.03%
    Bland 23.91%
    Parsley 22.56%
    Eugenol 22.0%
    Cedarleaf 19.91%
    Sweet-like 19.64%
    Lovage 19.55%
    Ham 19.24%
    Ripe apricot 19.2%
    Allspice 19.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.14 (weak base)

    Molecular weight
    358.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    768°C

    Melting point expt.

    • 205 - 208 °C

    Flash point

    • 200.34 ˚C est.

  • Synonyms

    • 2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6-dimethoxychromen-4-one
    • 40983-99-1
    • 7-Hydroxy-3',4',5,6-tetramethoxyflavone
    • 6-Hydroxyluteolin 5,6,3',4'-tetramethyl ether
    • 2-(3,4-Dimethoxyphenyl)-7-hydroxy-5,6-dimethoxy-4H-1-benzopyran-4-one
    • 2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6-dimethoxy-4H-chromen-4-one
    • X28WLH9Z2F
    • SCHEMBL7606758
    • SCHEMBL30375958
    • DTXSID70193978
    • CHEBI:175600
    • LMPK12111242
    • 7-hydroxy-3',4',5,6-tetramethoxy flavone
    • 2-(3,4-Dimethoxyphenyl)-5,6-dimethoxy-7-oxidanyl-chromen-4-one
    • 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6-dimethoxy-
    • 40983-99-1

  • Applications

    2-(3,4-Dimethoxyphenyl)-7-hydroxy-5,6-dimethoxychromen-4-one (40983-99-1) is primarily used as a synthetic intermediate and building block in medicinal chemistry, enabling exploration of flavonoid-like structures and structure-activity relationship (SAR) studies for potential pharmaceutical agents. It is also employed as an intermediate in the synthesis of agrochemical candidates, supporting routes to flavonoid-derived actives. In fragrance and perfumery, the chromone-phenyl framework can serve as a precursor for fragrance materials or aroma compound libraries. In coatings, inks, and specialty polymers, it functions as a dye/pigment precursor or functional additive in multi-step syntheses. Additionally, the compound is used in research settings as a scaffold for compound libraries and fluorescence/optical probe development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.16
    methanol 0.15
    isopropanol 0.19
    water 0.0
    ethyl acetate 1.69
    n-propanol 0.3
    acetone 1.15
    n-butanol 0.27
    acetonitrile 1.05
    DMF 6.42
    toluene 0.2
    isobutanol 0.33
    1,4-dioxane 2.0
    methyl acetate 2.09
    THF 6.81
    2-butanone 1.94
    n-pentanol 0.37
    sec-butanol 0.35
    n-hexane 0.04
    ethylene glycol 0.25
    NMP 14.17
    cyclohexane 0.05
    DMSO 12.33
    n-butyl acetate 1.86
    n-octanol 0.5
    chloroform 4.22
    n-propyl acetate 1.73
    acetic acid 1.97
    dichloromethane 6.68
    cyclohexanone 3.82
    propylene glycol 0.15
    isopropyl acetate 1.16
    DMAc 14.05
    2-ethoxyethanol 1.95
    isopentanol 0.42
    n-heptane 0.08
    ethyl formate 1.03
    1,2-dichloroethane 4.34
    n-hexanol 0.44
    2-methoxyethanol 2.13
    isobutyl acetate 1.12
    tetrachloromethane 0.44
    n-pentyl acetate 1.63
    transcutol 4.89
    n-heptanol 0.53
    ethylbenzene 0.25
    MIBK 1.13
    2-propoxyethanol 3.24
    tert-butanol 0.48
    MTBE 0.62
    2-butoxyethanol 2.28
    propionic acid 1.31
    o-xylene 0.29
    formic acid 0.92
    diethyl ether 0.61
    m-xylene 0.2
    p-xylene 0.42
    chlorobenzene 0.63
    dimethyl carbonate 2.5
    n-octane 0.05
    formamide 2.07
    cyclopentanone 6.77
    2-pentanone 1.22
    anisole 0.85
    cyclopentyl methyl ether 1.74
    gamma-butyrolactone 10.37
    1-methoxy-2-propanol 1.51
    pyridine 2.55
    3-pentanone 1.75
    furfural 8.58
    n-dodecane 0.05
    diethylene glycol 2.96
    diisopropyl ether 0.25
    tert-amyl alcohol 0.63
    acetylacetone 2.84
    n-hexadecane 0.06
    acetophenone 1.98
    methyl propionate 2.51
    isopentyl acetate 2.09
    trichloroethylene 9.39
    n-nonanol 0.61
    cyclohexanol 0.57
    benzyl alcohol 0.9
    2-ethylhexanol 0.67
    isooctanol 0.61
    dipropyl ether 1.08
    1,2-dichlorobenzene 1.28
    ethyl lactate 1.4
    propylene carbonate 3.52
    n-methylformamide 1.94
    2-pentanol 0.23
    n-pentane 0.02
    1-propoxy-2-propanol 2.2
    1-methoxy-2-propyl acetate 3.34
    2-(2-methoxypropoxy) propanol 3.45
    mesitylene 0.17
    ε-caprolactone 4.17
    p-cymene 0.55
    epichlorohydrin 12.62
    1,1,1-trichloroethane 1.96
    2-aminoethanol 0.33
    morpholine-4-carbaldehyde 10.24
    sulfolane 21.91
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 2.9
    n-hexyl acetate 1.74
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 3.12
    sec-butyl acetate 1.13
    tert-butyl acetate 1.74
    decalin 0.08
    glycerin 0.89
    diglyme 8.64
    acrylic acid 1.9
    isopropyl myristate 0.9
    n-butyric acid 1.12
    acetyl acetate 1.59
    di(2-ethylhexyl) phthalate 1.3
    ethyl propionate 2.04
    nitromethane 8.15
    1,2-diethoxyethane 2.19
    benzonitrile 1.27
    trioctyl phosphate 0.93
    1-bromopropane 1.09
    gamma-valerolactone 9.66
    n-decanol 0.47
    triethyl phosphate 2.38
    4-methyl-2-pentanol 0.26
    propionitrile 1.16
    vinylene carbonate 3.43
    1,1,2-trichlorotrifluoroethane 11.86
    DMS 3.22
    cumene 0.28
    2-octanol 0.41
    2-hexanone 1.66
    octyl acetate 1.14
    limonene 0.69
    1,2-dimethoxyethane 5.19
    ethyl orthosilicate 2.06
    tributyl phosphate 1.3
    diacetone alcohol 2.39
    N,N-dimethylaniline 1.06
    acrylonitrile 2.21
    aniline 0.6
    1,3-propanediol 0.55
    bromobenzene 0.61
    dibromomethane 2.58
    1,1,2,2-tetrachloroethane 6.76
    2-methyl-cyclohexyl acetate 2.35
    tetrabutyl urea 2.1
    diisobutyl methanol 0.52
    2-phenylethanol 1.37
    styrene 0.24
    dioctyl adipate 1.86
    dimethyl sulfate 9.0
    ethyl butyrate 2.03
    methyl lactate 1.78
    butyl lactate 1.6
    diethyl carbonate 1.83
    propanediol butyl ether 1.15
    triethyl orthoformate 2.24
    p-tert-butyltoluene 0.48
    methyl 4-tert-butylbenzoate 3.31
    morpholine 2.83
    tert-butylamine 0.23
    n-dodecanol 0.36
    dimethoxymethane 3.52
    ethylene carbonate 2.62
    cyrene 5.01
    2-ethoxyethyl acetate 3.22
    2-ethylhexyl acetate 1.8
    1,2,4-trichlorobenzene 1.94
    4-methylpyridine 1.62
    dibutyl ether 0.91
    2,6-dimethyl-4-heptanol 0.52
    DEF 3.41
    dimethyl isosorbide 8.73
    tetrachloroethylene 4.22
    eugenol 3.1
    triacetin 3.4
    span 80 1.97
    1,4-butanediol 0.31
    1,1-dichloroethane 1.49
    2-methyl-1-pentanol 0.62
    methyl formate 1.88
    2-methyl-1-butanol 0.45
    n-decane 0.09
    butyronitrile 0.72
    3,7-dimethyl-1-octanol 0.6
    1-chlorooctane 0.46
    1-chlorotetradecane 0.22
    n-nonane 0.07
    undecane 0.06
    tert-butylcyclohexane 0.07
    cyclooctane 0.03
    cyclopentanol 0.89
    tetrahydropyran 1.25
    tert-amyl methyl ether 0.86
    2,5,8-trioxanonane 6.27
    1-hexene 0.16
    2-isopropoxyethanol 1.62
    2,2,2-trifluoroethanol 2.17
    methyl butyrate 2.35

    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