Pentamethylquercetin

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  • Identifiers

    CAS number
    1247-97-8

    Molecular formula
    C20H20O7

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

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 51.36%
    Spicy 50.45%
    Sweet 48.88%
    Phenolic 47.62%
    Fruity 47.58%
    Floral 43.13%
    Powdery 38.99%
    Woody 38.42%
    Balsamic 34.92%
    Smoky 34.46%

     

    Flavor
    Bitter 82.37%
    Bland 22.9%
    Parsley 22.69%
    Eugenol 21.12%
    Cedarleaf 19.93%
    Lovage 19.56%
    Sweet-like 19.34%
    Ripe apricot 19.34%
    Carrot 19.3%
    Red fruit 18.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.18 (neutral)

    Molecular weight
    372.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    695°C

    Flash point

    • 200.54 ˚C est.

  • Synonyms

    • Quercetin pentamethyl ether
    • Pentamethylquercetin
    • 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one
    • NSC-115922
    • V6J41K636O
    • NSC-618936
    • TUM-8437
    • RefChem:1094477
    • 1247-97-8
    • Quercetin-3,5,7,3',4'-pentamethyl ether
    • Pentamethoxyquercetin
    • Penta-O-methylquercitin
    • 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-4H-chromen-4-one
    • 3,5,7,3',4'-pentamethoxyflavone
    • 3,3',4',5,7-Pentamethoxyflavone
    • MFCD01004607
    • 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-
    • CHEMBL19032
    • Quercetin-3,5,7,3',4'-pentamethylether
    • 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-4h-1-benzopyran-4-one
    • 3,3`,4`,5,7-Pentamethoxyflavone
    • 3,5,7,3 inverted exclamation marka,4 inverted exclamation marka-Pentamethoxyflavone
    • Quercetin 3,5,7,3,4-pentamethyl ether
    • 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-chromen-4-one
    • QUERCETIN-3,5,7,3,4-PENTAMETHYLETHER
    • 3,5,7,3',4'-Pentamethyl ether
    • Pentamethyl querceton
    • NSC 115922
    • Spectrum_001718
    • Flavone, 3,3',4',5,7-pentamethoxy-
    • Quercetin 3,5,7,3',4'-pentamethyl ether
    • Spectrum2_001804
    • Spectrum3_001719
    • Spectrum4_001790
    • Spectrum5_000439
    • BSPBio_003338
    • KBioGR_002341
    • KBioSS_002198
    • MLS001048983
    • SPECTRUM1600075
    • UNII-V6J41K636O
    • SPBio_001787
    • orb1297225
    • SCHEMBL2286327
    • 3,4',5,7-Pentamethoxyflavone
    • SCHEMBL29725289
    • SCHEMBL30168918
    • SCHEMBL30168919
    • KBio2_002198
    • KBio2_004766
    • KBio2_007334
    • KBio3_002558
    • DTXSID10154467
    • ALGDHWVALRSLBT-UHFFFAOYSA-N
    • HMS2268P21
    • HY-N7690
    • 4H-1-Benzopyran-4-one,2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-
    • BDBM50404748
    • CCG-38450
    • Flavone,3',4',5,7-pentamethoxy-
    • LMPK12112772
    • NSC115922
    • NSC618936
    • STL512455
    • 3,3',4',5,7-pentamethoxy-flavone
    • AKOS030487720
    • EBC-617518
    • SDCCGMLS-0066841.P001
    • NCGC00095759-01
    • NCGC00095759-02
    • NCGC00178132-01
    • DA-77282
    • FP106314
    • MS-26004
    • SMR000386999
    • 3',5-Dihydoxy-4', 6,7-trimethoxyflavone
    • CS-0135217
    • ST50309237
    • E80655
    • AB00637125-07
    • Quercetin 3, 5, 7, 3', 4'-pentamethylether
    • AO-089/21207015
    • SR-01000758970
    • SR-01000758970-2
    • 4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-3,5,7-trimethoxy-
    • 1247-97-8

  • Applications

    Pentamethylquercetin (CAS 1247-97-8) is a methylated quercetin derivative commonly used as an intermediate in chemical and pharmaceutical synthesis at an industrial scale. In cosmetics and personal care, it is evaluated as an antioxidant additive to improve formulation stability and protect components from oxidation. In the polymers and plastics field, it is regarded as a stabilizer/antioxidant that can be incorporated into polymer systems to extend material life. Additionally, it is studied as an additive for coatings and inks to enhance oxidative stability of coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.42
    methanol 0.35
    isopropanol 0.44
    water 0.0
    ethyl acetate 6.49
    n-propanol 0.63
    acetone 4.85
    n-butanol 0.57
    acetonitrile 4.03
    DMF 10.78
    toluene 1.04
    isobutanol 0.67
    1,4-dioxane 6.07
    methyl acetate 8.37
    THF 13.39
    2-butanone 5.92
    n-pentanol 0.7
    sec-butanol 0.69
    n-hexane 0.14
    ethylene glycol 0.43
    NMP 29.84
    cyclohexane 0.31
    DMSO 18.21
    n-butyl acetate 4.6
    n-octanol 0.65
    chloroform 28.19
    n-propyl acetate 4.63
    acetic acid 6.11
    dichloromethane 37.73
    cyclohexanone 10.98
    propylene glycol 0.25
    isopropyl acetate 3.7
    DMAc 26.47
    2-ethoxyethanol 3.13
    isopentanol 0.84
    n-heptane 0.2
    ethyl formate 3.65
    1,2-dichloroethane 20.77
    n-hexanol 0.87
    2-methoxyethanol 3.52
    isobutyl acetate 2.67
    tetrachloromethane 3.14
    n-pentyl acetate 3.09
    transcutol 7.4
    n-heptanol 0.74
    ethylbenzene 0.91
    MIBK 2.72
    2-propoxyethanol 4.48
    tert-butanol 0.98
    MTBE 1.61
    2-butoxyethanol 3.06
    propionic acid 3.45
    o-xylene 1.26
    formic acid 2.03
    diethyl ether 1.88
    m-xylene 0.75
    p-xylene 1.53
    chlorobenzene 3.6
    dimethyl carbonate 7.07
    n-octane 0.1
    formamide 4.61
    cyclopentanone 16.45
    2-pentanone 3.56
    anisole 2.66
    cyclopentyl methyl ether 4.11
    gamma-butyrolactone 25.48
    1-methoxy-2-propanol 2.31
    pyridine 8.69
    3-pentanone 5.58
    furfural 21.68
    n-dodecane 0.11
    diethylene glycol 4.08
    diisopropyl ether 0.71
    tert-amyl alcohol 1.21
    acetylacetone 9.3
    n-hexadecane 0.13
    acetophenone 5.6
    methyl propionate 7.41
    isopentyl acetate 4.78
    trichloroethylene 46.25
    n-nonanol 0.82
    cyclohexanol 1.41
    benzyl alcohol 2.25
    2-ethylhexanol 1.22
    isooctanol 0.87
    dipropyl ether 1.92
    1,2-dichlorobenzene 6.15
    ethyl lactate 2.81
    propylene carbonate 10.87
    n-methylformamide 4.12
    2-pentanol 0.48
    n-pentane 0.09
    1-propoxy-2-propanol 2.93
    1-methoxy-2-propyl acetate 7.05
    2-(2-methoxypropoxy) propanol 5.25
    mesitylene 0.59
    ε-caprolactone 10.93
    p-cymene 1.43
    epichlorohydrin 28.75
    1,1,1-trichloroethane 13.44
    2-aminoethanol 0.56
    morpholine-4-carbaldehyde 17.98
    sulfolane 38.39
    2,2,4-trimethylpentane 0.14
    2-methyltetrahydrofuran 7.46
    n-hexyl acetate 3.0
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 4.25
    sec-butyl acetate 3.15
    tert-butyl acetate 4.56
    decalin 0.3
    glycerin 1.25
    diglyme 13.07
    acrylic acid 5.09
    isopropyl myristate 1.62
    n-butyric acid 3.12
    acetyl acetate 7.46
    di(2-ethylhexyl) phthalate 2.43
    ethyl propionate 5.45
    nitromethane 23.39
    1,2-diethoxyethane 3.75
    benzonitrile 3.81
    trioctyl phosphate 1.5
    1-bromopropane 4.43
    gamma-valerolactone 19.94
    n-decanol 0.65
    triethyl phosphate 5.1
    4-methyl-2-pentanol 0.54
    propionitrile 3.11
    vinylene carbonate 10.74
    1,1,2-trichlorotrifluoroethane 27.23
    DMS 8.15
    cumene 0.92
    2-octanol 0.54
    2-hexanone 3.72
    octyl acetate 1.98
    limonene 1.84
    1,2-dimethoxyethane 9.06
    ethyl orthosilicate 4.24
    tributyl phosphate 2.3
    diacetone alcohol 4.51
    N,N-dimethylaniline 2.75
    acrylonitrile 5.63
    aniline 2.2
    1,3-propanediol 0.97
    bromobenzene 3.69
    dibromomethane 15.39
    1,1,2,2-tetrachloroethane 30.01
    2-methyl-cyclohexyl acetate 5.41
    tetrabutyl urea 3.56
    diisobutyl methanol 0.96
    2-phenylethanol 3.02
    styrene 0.98
    dioctyl adipate 3.58
    dimethyl sulfate 19.1
    ethyl butyrate 4.81
    methyl lactate 3.55
    butyl lactate 2.57
    diethyl carbonate 4.89
    propanediol butyl ether 1.37
    triethyl orthoformate 4.5
    p-tert-butyltoluene 1.18
    methyl 4-tert-butylbenzoate 5.97
    morpholine 6.58
    tert-butylamine 0.59
    n-dodecanol 0.54
    dimethoxymethane 6.57
    ethylene carbonate 8.3
    cyrene 8.8
    2-ethoxyethyl acetate 6.16
    2-ethylhexyl acetate 4.39
    1,2,4-trichlorobenzene 8.67
    4-methylpyridine 5.37
    dibutyl ether 1.46
    2,6-dimethyl-4-heptanol 0.96
    DEF 7.96
    dimethyl isosorbide 13.78
    tetrachloroethylene 20.44
    eugenol 5.49
    triacetin 6.75
    span 80 2.92
    1,4-butanediol 0.51
    1,1-dichloroethane 8.23
    2-methyl-1-pentanol 1.13
    methyl formate 4.79
    2-methyl-1-butanol 0.87
    n-decane 0.16
    butyronitrile 2.1
    3,7-dimethyl-1-octanol 0.91
    1-chlorooctane 0.86
    1-chlorotetradecane 0.44
    n-nonane 0.12
    undecane 0.13
    tert-butylcyclohexane 0.2
    cyclooctane 0.11
    cyclopentanol 2.0
    tetrahydropyran 4.04
    tert-amyl methyl ether 1.93
    2,5,8-trioxanonane 10.0
    1-hexene 0.5
    2-isopropoxyethanol 2.64
    2,2,2-trifluoroethanol 6.54
    methyl butyrate 6.16

    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