3,7-Dihydroxy-3',4',5'-trimethoxyflavone

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  • Identifiers

    CAS number
    132594-09-3

    Molecular formula
    C18H16O7

    SMILES
    COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 57.64%
    Vanilla 47.57%
    Spicy 41.13%
    Fruity 39.82%
    Burnt 38.79%
    Sweet 38.76%
    Smoky 36.69%
    Balsamic 34.8%
    Woody 32.9%
    Powdery 31.33%

     

    Flavor
    Bitter 87.21%
    Bland 25.34%
    Parsley 21.52%
    Eugenol 20.96%
    Odorless 20.9%
    Sweet-like 20.23%
    Cedarleaf 19.93%
    Lovage 19.54%
    Ham 18.91%
    Ripe apricot 18.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.99 (weak base)

    Molecular weight
    344.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    891°C

    Flash point

    • 216.36 ˚C est.

  • Synonyms

    • 3,7-Dihydroxy-3',4',5'-trimethoxyflavone
    • 132594-09-3
    • 3,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
    • DTXSID401347275
    • RefChem:1066143
    • DTXCID701775984
    • Robinetin trimethyl ether
    • 3,7,3',4',5'-Pentahydroxyflavone; NSC 407331; NSC 656274; Norkanugin
    • KBio1_001698
    • Spectrum_001762
    • SpecPlus_000658
    • Spectrum4_001273
    • Spectrum5_001682
    • KBioGR_001886
    • KBioSS_002243
    • DivK1c_006754
    • SCHEMBL4649883
    • CHEMBL1801020
    • KBio2_002242
    • KBio2_004810
    • KBio2_007378
    • CHEBI:181467
    • FD66654
    • ST085673
    • NS00116362
    • Q63397964
    • 3,7-dihydroxy-3',4',5'-trimethoxyflavone, AldrichCPR
    • 132594-09-3

  • Applications

    Chemical name: 3,7-Dihydroxy-3',4',5'-trimethoxyflavone; CAS number: 132594-09-3 may be regarded as an intermediate in the synthesis of pharmaceuticals and agrochemicals, and is commonly evaluated for applications in cosmetics and personal care as an antioxidant and/or UV stabilizer; in the fragrance industry it can serve as a component for perfumery or as a fixative; it also provides a potential building block for polymer and coating formulations, inks, or additive formulations to improve durability and color stability; and is considered as a precursor for dye or pigment synthesis in coatings/inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.23
    methanol 0.24
    isopropanol 0.26
    water 0.0
    ethyl acetate 1.06
    n-propanol 0.44
    acetone 0.71
    n-butanol 0.4
    acetonitrile 0.49
    DMF 7.03
    toluene 0.09
    isobutanol 0.4
    1,4-dioxane 1.53
    methyl acetate 1.27
    THF 4.65
    2-butanone 1.78
    n-pentanol 0.45
    sec-butanol 0.57
    n-hexane 0.02
    ethylene glycol 0.37
    NMP 10.38
    cyclohexane 0.02
    DMSO 13.44
    n-butyl acetate 1.31
    n-octanol 0.67
    chloroform 0.92
    n-propyl acetate 1.04
    acetic acid 1.61
    dichloromethane 1.49
    cyclohexanone 2.56
    propylene glycol 0.29
    isopropyl acetate 0.75
    DMAc 13.19
    2-ethoxyethanol 2.6
    isopentanol 0.53
    n-heptane 0.05
    ethyl formate 0.74
    1,2-dichloroethane 1.36
    n-hexanol 0.59
    2-methoxyethanol 3.53
    isobutyl acetate 0.53
    tetrachloromethane 0.11
    n-pentyl acetate 1.6
    transcutol 7.85
    n-heptanol 0.75
    ethylbenzene 0.12
    MIBK 0.85
    2-propoxyethanol 4.12
    tert-butanol 0.54
    MTBE 0.58
    2-butoxyethanol 3.11
    propionic acid 1.14
    o-xylene 0.17
    formic acid 0.93
    diethyl ether 0.6
    m-xylene 0.1
    p-xylene 0.16
    chlorobenzene 0.19
    dimethyl carbonate 1.64
    n-octane 0.03
    formamide 2.18
    cyclopentanone 4.33
    2-pentanone 1.03
    anisole 0.53
    cyclopentyl methyl ether 1.22
    gamma-butyrolactone 6.12
    1-methoxy-2-propanol 2.68
    pyridine 1.61
    3-pentanone 1.22
    furfural 4.9
    n-dodecane 0.03
    diethylene glycol 3.69
    diisopropyl ether 0.18
    tert-amyl alcohol 0.94
    acetylacetone 1.76
    n-hexadecane 0.04
    acetophenone 1.11
    methyl propionate 1.76
    isopentyl acetate 1.35
    trichloroethylene 2.61
    n-nonanol 0.83
    cyclohexanol 0.65
    benzyl alcohol 0.69
    2-ethylhexanol 0.65
    isooctanol 0.72
    dipropyl ether 0.93
    1,2-dichlorobenzene 0.4
    ethyl lactate 1.29
    propylene carbonate 1.92
    n-methylformamide 2.02
    2-pentanol 0.36
    n-pentane 0.02
    1-propoxy-2-propanol 2.96
    1-methoxy-2-propyl acetate 2.73
    2-(2-methoxypropoxy) propanol 4.16
    mesitylene 0.08
    ε-caprolactone 2.87
    p-cymene 0.32
    epichlorohydrin 6.61
    1,1,1-trichloroethane 0.43
    2-aminoethanol 0.54
    morpholine-4-carbaldehyde 8.7
    sulfolane 14.46
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 1.97
    n-hexyl acetate 1.81
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.29
    sec-butyl acetate 0.69
    tert-butyl acetate 1.18
    decalin 0.03
    glycerin 1.68
    diglyme 10.09
    acrylic acid 1.51
    isopropyl myristate 0.77
    n-butyric acid 1.12
    acetyl acetate 0.71
    di(2-ethylhexyl) phthalate 1.06
    ethyl propionate 1.26
    nitromethane 4.8
    1,2-diethoxyethane 2.12
    benzonitrile 0.63
    trioctyl phosphate 0.86
    1-bromopropane 0.49
    gamma-valerolactone 7.07
    n-decanol 0.61
    triethyl phosphate 1.51
    4-methyl-2-pentanol 0.3
    propionitrile 0.76
    vinylene carbonate 1.73
    1,1,2-trichlorotrifluoroethane 8.2
    DMS 2.24
    cumene 0.14
    2-octanol 0.57
    2-hexanone 1.18
    octyl acetate 1.1
    limonene 0.44
    1,2-dimethoxyethane 5.38
    ethyl orthosilicate 1.35
    tributyl phosphate 1.01
    diacetone alcohol 2.58
    N,N-dimethylaniline 0.73
    acrylonitrile 1.32
    aniline 0.45
    1,3-propanediol 0.94
    bromobenzene 0.15
    dibromomethane 0.63
    1,1,2,2-tetrachloroethane 2.41
    2-methyl-cyclohexyl acetate 1.34
    tetrabutyl urea 1.78
    diisobutyl methanol 0.46
    2-phenylethanol 1.11
    styrene 0.1
    dioctyl adipate 1.49
    dimethyl sulfate 5.42
    ethyl butyrate 1.31
    methyl lactate 2.17
    butyl lactate 1.84
    diethyl carbonate 1.1
    propanediol butyl ether 1.88
    triethyl orthoformate 1.59
    p-tert-butyltoluene 0.29
    methyl 4-tert-butylbenzoate 2.77
    morpholine 2.85
    tert-butylamine 0.24
    n-dodecanol 0.44
    dimethoxymethane 3.73
    ethylene carbonate 1.28
    cyrene 4.16
    2-ethoxyethyl acetate 3.0
    2-ethylhexyl acetate 1.13
    1,2,4-trichlorobenzene 0.67
    4-methylpyridine 0.94
    dibutyl ether 0.89
    2,6-dimethyl-4-heptanol 0.46
    DEF 3.43
    dimethyl isosorbide 7.23
    tetrachloroethylene 1.47
    eugenol 2.9
    triacetin 2.78
    span 80 2.56
    1,4-butanediol 0.39
    1,1-dichloroethane 0.42
    2-methyl-1-pentanol 0.68
    methyl formate 1.43
    2-methyl-1-butanol 0.63
    n-decane 0.07
    butyronitrile 0.5
    3,7-dimethyl-1-octanol 0.65
    1-chlorooctane 0.38
    1-chlorotetradecane 0.15
    n-nonane 0.05
    undecane 0.05
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 0.83
    tetrahydropyran 0.99
    tert-amyl methyl ether 0.91
    2,5,8-trioxanonane 6.87
    1-hexene 0.11
    2-isopropoxyethanol 1.87
    2,2,2-trifluoroethanol 1.32
    methyl butyrate 1.61

    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