5,6,7-Trimethoxy-2-phenyl-4H-1-benzopyran-4-one

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  • Identifiers

    CAS number
    973-67-1

    Molecular formula
    C18H16O5

    SMILES
    COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Spicy 44.8%
    Phenolic 44.6%
    Sweet 44.1%
    Fruity 42.02%
    Vanilla 37.94%
    Floral 35.19%
    Powdery 33.99%
    Balsamic 33.17%
    Woody 32.76%
    Smoky 29.8%

     

    Flavor
    Bitter 81.13%
    Parsley 22.02%
    Lovage 20.42%
    Eugenol 20.41%
    Cedarleaf 19.95%
    Aniseed 19.56%
    Ethyl benzoate 19.54%
    Ripe apricot 19.46%
    Tarragon 19.25%
    Carrot 19.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.81 (neutral)

    Molecular weight
    312.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    553°C

    Flash point

    • 180.26 ˚C est.

  • Synonyms

    • 5,6,7-Trimethoxyflavone
    • 973-67-1
    • Baicalein 5,6,7-trimethyl ether
    • 5,6,7-trimethoxy-2-phenylchromen-4-one
    • 5,6,7-trimethoxy-2-phenyl-4h-1-benzopyran-4-one
    • CHEBI:2980
    • DTXSID30331879
    • RefChem:527940
    • DTXCID30282973
    • 5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one
    • Baicalein Trimethyl Ether
    • 5,6,7-trimethoxy-2-phenyl-chromen-4-one
    • MFCD00017457
    • ST056254
    • Baicalein-5,6,7-trimethylether
    • Baicalein trimethylether
    • 5,6,7-Trimethylbaicalein
    • SCHEMBL971297
    • CHEMBL182992
    • orb1300110
    • ACon1_001643
    • EBC-24058
    • LMPK12111100
    • s9328
    • 5,6,7-trimethoxyflavone, AldrichCPR
    • AKOS027381289
    • CCG-267599
    • FT66584
    • NCGC00180294-01
    • NCGC00180294-02
    • AS-59613
    • DB-057672
    • HY-110398
    • CS-0040433
    • F82210
    • BRD-K64806788-001-01-4
    • Q27105905
    • Baicalein-5,6,7-trimethylether (5,6,7-Trimethoxy flavone)
    • 973-67-1

  • Applications

    5,6,7-Trimethoxy-2-phenyl-4H-1-benzopyran-4-one (CAS 973-67-1) serves as a useful intermediate in organic synthesis and pharmaceutical research, often used as a building block or starting point for diversification into bioactive compounds and SAR exploration. In materials chemistry, the chromone core and methoxy substitutions can be explored as a chromophore for dyes, pigments, coatings, and ink formulations, and as a UV-Vis absorber for films and coatings. In analytical chemistry, it may be investigated as a fluorophore or optical probe for analytical assays. Additionally, it can provide a scaffold for medicinal chemistry programs to expand chemical space and support drug discovery efforts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.39
    methanol 2.2
    isopropanol 1.73
    water 0.0
    ethyl acetate 15.91
    n-propanol 2.53
    acetone 20.5
    n-butanol 2.24
    acetonitrile 13.34
    DMF 43.14
    toluene 5.87
    isobutanol 2.53
    1,4-dioxane 20.38
    methyl acetate 22.21
    THF 61.98
    2-butanone 17.98
    n-pentanol 2.74
    sec-butanol 1.99
    n-hexane 0.25
    ethylene glycol 2.05
    NMP 66.0
    cyclohexane 0.69
    DMSO 59.31
    n-butyl acetate 11.7
    n-octanol 2.19
    chloroform 73.93
    n-propyl acetate 12.57
    acetic acid 17.15
    dichloromethane 119.97
    cyclohexanone 35.58
    propylene glycol 1.14
    isopropyl acetate 9.37
    DMAc 53.35
    2-ethoxyethanol 10.58
    isopentanol 3.2
    n-heptane 0.42
    ethyl formate 11.83
    1,2-dichloroethane 75.67
    n-hexanol 3.47
    2-methoxyethanol 14.81
    isobutyl acetate 8.66
    tetrachloromethane 5.68
    n-pentyl acetate 8.65
    transcutol 20.49
    n-heptanol 2.81
    ethylbenzene 3.8
    MIBK 9.05
    2-propoxyethanol 13.92
    tert-butanol 3.06
    MTBE 3.75
    2-butoxyethanol 9.55
    propionic acid 9.34
    o-xylene 4.49
    formic acid 6.33
    diethyl ether 4.63
    m-xylene 3.9
    p-xylene 5.61
    chlorobenzene 16.71
    dimethyl carbonate 17.22
    n-octane 0.26
    formamide 13.93
    cyclopentanone 61.01
    2-pentanone 11.69
    anisole 9.02
    cyclopentyl methyl ether 15.06
    gamma-butyrolactone 82.57
    1-methoxy-2-propanol 8.47
    pyridine 35.77
    3-pentanone 13.01
    furfural 72.24
    n-dodecane 0.32
    diethylene glycol 14.63
    diisopropyl ether 1.52
    tert-amyl alcohol 3.13
    acetylacetone 28.55
    n-hexadecane 0.39
    acetophenone 16.69
    methyl propionate 18.04
    isopentyl acetate 12.48
    trichloroethylene 156.92
    n-nonanol 2.6
    cyclohexanol 4.57
    benzyl alcohol 10.08
    2-ethylhexanol 3.97
    isooctanol 2.93
    dipropyl ether 4.3
    1,2-dichlorobenzene 20.64
    ethyl lactate 7.62
    propylene carbonate 32.2
    n-methylformamide 16.66
    2-pentanol 1.45
    n-pentane 0.18
    1-propoxy-2-propanol 8.02
    1-methoxy-2-propyl acetate 16.74
    2-(2-methoxypropoxy) propanol 12.07
    mesitylene 2.31
    ε-caprolactone 29.18
    p-cymene 4.02
    epichlorohydrin 115.79
    1,1,1-trichloroethane 33.81
    2-aminoethanol 2.48
    morpholine-4-carbaldehyde 47.49
    sulfolane 104.39
    2,2,4-trimethylpentane 0.28
    2-methyltetrahydrofuran 24.79
    n-hexyl acetate 8.96
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 12.01
    sec-butyl acetate 8.02
    tert-butyl acetate 10.64
    decalin 0.69
    glycerin 5.06
    diglyme 33.04
    acrylic acid 14.49
    isopropyl myristate 4.25
    n-butyric acid 9.3
    acetyl acetate 16.62
    di(2-ethylhexyl) phthalate 6.72
    ethyl propionate 11.54
    nitromethane 56.42
    1,2-diethoxyethane 9.86
    benzonitrile 15.99
    trioctyl phosphate 4.21
    1-bromopropane 13.49
    gamma-valerolactone 63.0
    n-decanol 2.09
    triethyl phosphate 9.35
    4-methyl-2-pentanol 1.64
    propionitrile 9.8
    vinylene carbonate 32.68
    1,1,2-trichlorotrifluoroethane 66.78
    DMS 19.78
    cumene 3.15
    2-octanol 1.82
    2-hexanone 11.41
    octyl acetate 5.59
    limonene 4.83
    1,2-dimethoxyethane 25.19
    ethyl orthosilicate 7.94
    tributyl phosphate 5.89
    diacetone alcohol 12.96
    N,N-dimethylaniline 7.3
    acrylonitrile 19.6
    aniline 9.38
    1,3-propanediol 4.44
    bromobenzene 17.72
    dibromomethane 50.18
    1,1,2,2-tetrachloroethane 86.77
    2-methyl-cyclohexyl acetate 12.47
    tetrabutyl urea 9.09
    diisobutyl methanol 2.75
    2-phenylethanol 11.38
    styrene 4.53
    dioctyl adipate 8.88
    dimethyl sulfate 41.72
    ethyl butyrate 10.32
    methyl lactate 10.09
    butyl lactate 7.1
    diethyl carbonate 9.44
    propanediol butyl ether 4.86
    triethyl orthoformate 8.53
    p-tert-butyltoluene 3.2
    methyl 4-tert-butylbenzoate 15.05
    morpholine 21.91
    tert-butylamine 1.61
    n-dodecanol 1.76
    dimethoxymethane 22.75
    ethylene carbonate 23.31
    cyrene 20.38
    2-ethoxyethyl acetate 15.81
    2-ethylhexyl acetate 10.33
    1,2,4-trichlorobenzene 27.08
    4-methylpyridine 22.74
    dibutyl ether 3.89
    2,6-dimethyl-4-heptanol 2.75
    DEF 18.8
    dimethyl isosorbide 31.63
    tetrachloroethylene 57.78
    eugenol 14.98
    triacetin 14.37
    span 80 7.79
    1,4-butanediol 2.21
    1,1-dichloroethane 27.24
    2-methyl-1-pentanol 3.83
    methyl formate 20.9
    2-methyl-1-butanol 2.93
    n-decane 0.46
    butyronitrile 7.67
    3,7-dimethyl-1-octanol 2.88
    1-chlorooctane 2.71
    1-chlorotetradecane 1.34
    n-nonane 0.35
    undecane 0.38
    tert-butylcyclohexane 0.48
    cyclooctane 0.25
    cyclopentanol 7.5
    tetrahydropyran 13.79
    tert-amyl methyl ether 4.0
    2,5,8-trioxanonane 23.34
    1-hexene 1.33
    2-isopropoxyethanol 7.88
    2,2,2-trifluoroethanol 13.28
    methyl butyrate 15.47

    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