2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-4H-1-benzopyran-4-one

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  • Identifiers

    CAS number
    14813-19-5

    Molecular formula
    C19H18O6

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 54.43%
    Spicy 50.1%
    Phenolic 49.62%
    Vanilla 45.47%
    Woody 36.76%
    Fruity 36.2%
    Powdery 36.0%
    Floral 35.03%
    Smoky 35.01%
    Balsamic 31.76%

     

    Flavor
    Bitter 83.1%
    Parsley 22.17%
    Bland 20.26%
    Eugenol 20.21%
    Cedarleaf 19.82%
    Lovage 19.79%
    Ripe apricot 19.37%
    Carrot 19.19%
    Aniseed 19.05%
    Red fruit 18.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.68 (neutral)

    Molecular weight
    342.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    538°C

    Melting point expt.

    • 150 - 151 °C

    Flash point

    • 189.6 ˚C est.

  • Synonyms

    • Zapotin
    • 14813-19-5
    • 2-(2,6-dimethoxyphenyl)-5,6-dimethoxychromen-4-one
    • Z7CW4S27SB
    • 2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-4H-1-benzopyran-4-one
    • 5,6,2',6'-tetramethoxyflavone
    • DTXSID80348078
    • RefChem:195860
    • DTXCID60299150
    • 4H-1-Benzopyran-4-one, 2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-
    • 2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one
    • UNII-Z7CW4S27SB
    • 2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-chromen-4-one
    • CHEMBL375582
    • MFCD18643410
    • Flavone, 2',5,6,6'-tetramethoxy-
    • orb1991044
    • SCHEMBL3307703
    • 2',6',5,6-Tetramethoxyflavon
    • 2',5,6,6'-Tetramethoxyflavone
    • 5,6,2 ,6 -Tetramethoxyflavone
    • CHEBI:175322
    • PBQMALAAFQMDSP-UHFFFAOYSA-N
    • 5,6,2'',6''-tetramethoxyflavone
    • BDBM50202558
    • LMPK12110091
    • AKOS015906458
    • AS-82604
    • DA-10078
    • SY470680
    • XZ161513
    • E77666
    • Q10861069
    • 2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one #
    • 14813-19-5

  • Applications

    2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-4H-1-benzopyran-4-one (CAS 14813-19-5) is primarily used as an intermediate in pharmaceutical research, enabling the synthesis of flavonoid/chromone-type bioactive compounds; it also serves as a building block in organic synthesis for chromone/benzopyran derivatives in medicinal chemistry programs; in fragrance and cosmetics, it may be used as a fragrance intermediate or precursor for aroma-active chromone derivatives; in coatings and inks, it can serve as a precursor for chromone-based dyes or pigments; in materials science and polymer chemistry, it is explored as a scaffold for functional materials with potential optical properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.14
    methanol 1.15
    isopropanol 0.99
    water 0.0
    ethyl acetate 10.82
    n-propanol 1.42
    acetone 12.62
    n-butanol 1.21
    acetonitrile 10.38
    DMF 27.01
    toluene 3.22
    isobutanol 1.51
    1,4-dioxane 15.5
    methyl acetate 15.71
    THF 39.86
    2-butanone 10.74
    n-pentanol 1.58
    sec-butanol 1.21
    n-hexane 0.24
    ethylene glycol 1.2
    NMP 54.69
    cyclohexane 0.56
    DMSO 46.72
    n-butyl acetate 7.86
    n-octanol 1.5
    chloroform 50.57
    n-propyl acetate 8.97
    acetic acid 11.67
    dichloromethane 76.14
    cyclohexanone 23.58
    propylene glycol 0.66
    isopropyl acetate 6.59
    DMAc 45.48
    2-ethoxyethanol 6.68
    isopentanol 1.75
    n-heptane 0.34
    ethyl formate 7.07
    1,2-dichloroethane 45.53
    n-hexanol 1.82
    2-methoxyethanol 8.48
    isobutyl acetate 6.42
    tetrachloromethane 4.52
    n-pentyl acetate 5.83
    transcutol 12.66
    n-heptanol 1.63
    ethylbenzene 2.46
    MIBK 5.81
    2-propoxyethanol 9.32
    tert-butanol 2.02
    MTBE 2.75
    2-butoxyethanol 6.14
    propionic acid 6.18
    o-xylene 2.94
    formic acid 4.45
    diethyl ether 3.49
    m-xylene 2.36
    p-xylene 3.99
    chlorobenzene 9.66
    dimethyl carbonate 13.5
    n-octane 0.2
    formamide 9.51
    cyclopentanone 35.57
    2-pentanone 7.03
    anisole 6.7
    cyclopentyl methyl ether 10.59
    gamma-butyrolactone 54.29
    1-methoxy-2-propanol 4.87
    pyridine 20.23
    3-pentanone 9.16
    furfural 49.55
    n-dodecane 0.24
    diethylene glycol 10.04
    diisopropyl ether 1.29
    tert-amyl alcohol 2.0
    acetylacetone 18.56
    n-hexadecane 0.3
    acetophenone 12.15
    methyl propionate 12.59
    isopentyl acetate 8.55
    trichloroethylene 91.89
    n-nonanol 1.77
    cyclohexanol 2.91
    benzyl alcohol 6.26
    2-ethylhexanol 2.44
    isooctanol 1.88
    dipropyl ether 3.79
    1,2-dichlorobenzene 13.68
    ethyl lactate 5.49
    propylene carbonate 22.81
    n-methylformamide 9.85
    2-pentanol 0.89
    n-pentane 0.15
    1-propoxy-2-propanol 5.7
    1-methoxy-2-propyl acetate 12.14
    2-(2-methoxypropoxy) propanol 8.98
    mesitylene 1.58
    ε-caprolactone 20.67
    p-cymene 2.89
    epichlorohydrin 68.43
    1,1,1-trichloroethane 22.89
    2-aminoethanol 1.5
    morpholine-4-carbaldehyde 38.41
    sulfolane 76.28
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 16.82
    n-hexyl acetate 5.98
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 7.96
    sec-butyl acetate 5.98
    tert-butyl acetate 8.03
    decalin 0.57
    glycerin 3.06
    diglyme 23.35
    acrylic acid 9.87
    isopropyl myristate 3.25
    n-butyric acid 5.6
    acetyl acetate 12.85
    di(2-ethylhexyl) phthalate 5.01
    ethyl propionate 9.1
    nitromethane 42.75
    1,2-diethoxyethane 7.25
    benzonitrile 9.9
    trioctyl phosphate 3.02
    1-bromopropane 8.37
    gamma-valerolactone 43.26
    n-decanol 1.42
    triethyl phosphate 8.24
    4-methyl-2-pentanol 1.04
    propionitrile 7.01
    vinylene carbonate 22.62
    1,1,2-trichlorotrifluoroethane 48.72
    DMS 14.27
    cumene 2.28
    2-octanol 1.15
    2-hexanone 7.88
    octyl acetate 4.02
    limonene 3.51
    1,2-dimethoxyethane 17.64
    ethyl orthosilicate 7.0
    tributyl phosphate 4.44
    diacetone alcohol 8.31
    N,N-dimethylaniline 5.85
    acrylonitrile 13.35
    aniline 5.62
    1,3-propanediol 2.4
    bromobenzene 10.4
    dibromomethane 31.91
    1,1,2,2-tetrachloroethane 52.67
    2-methyl-cyclohexyl acetate 10.02
    tetrabutyl urea 6.87
    diisobutyl methanol 1.88
    2-phenylethanol 7.13
    styrene 2.8
    dioctyl adipate 6.91
    dimethyl sulfate 34.53
    ethyl butyrate 8.21
    methyl lactate 7.06
    butyl lactate 4.69
    diethyl carbonate 7.8
    propanediol butyl ether 3.01
    triethyl orthoformate 7.29
    p-tert-butyltoluene 2.29
    methyl 4-tert-butylbenzoate 10.92
    morpholine 15.2
    tert-butylamine 1.08
    n-dodecanol 1.2
    dimethoxymethane 15.71
    ethylene carbonate 16.68
    cyrene 16.17
    2-ethoxyethyl acetate 11.03
    2-ethylhexyl acetate 7.45
    1,2,4-trichlorobenzene 17.75
    4-methylpyridine 14.02
    dibutyl ether 3.08
    2,6-dimethyl-4-heptanol 1.88
    DEF 13.05
    dimethyl isosorbide 24.74
    tetrachloroethylene 36.28
    eugenol 10.33
    triacetin 11.59
    span 80 5.55
    1,4-butanediol 1.35
    1,1-dichloroethane 16.99
    2-methyl-1-pentanol 2.33
    methyl formate 12.37
    2-methyl-1-butanol 1.68
    n-decane 0.37
    butyronitrile 4.74
    3,7-dimethyl-1-octanol 1.89
    1-chlorooctane 1.88
    1-chlorotetradecane 0.96
    n-nonane 0.28
    undecane 0.29
    tert-butylcyclohexane 0.38
    cyclooctane 0.21
    cyclopentanol 4.79
    tetrahydropyran 9.43
    tert-amyl methyl ether 3.07
    2,5,8-trioxanonane 17.65
    1-hexene 0.97
    2-isopropoxyethanol 5.36
    2,2,2-trifluoroethanol 11.09
    methyl butyrate 10.77

    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