Myricetin hexaacetate

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  • Identifiers

    CAS number
    14813-29-7

    Molecular formula
    C27H22O14

    SMILES
    CC(=O)OC1=CC2=C(C(=C1)OC(=O)C)C(=O)C(=C(O2)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

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  • Odor profile

    Fragrance
    Odorless 57.35%
    Phenolic 32.95%
    Burnt 27.98%
    Fruity 26.14%
    Floral 23.79%
    Balsamic 23.11%
    Dry 22.45%
    Animal 20.68%
    Sour 20.26%
    Pungent 18.45%

     

    Flavor
    Bitter 31.95%
    Mild 31.1%
    Odorless 30.6%
    Sweet 29.99%
    Powdery 23.38%
    Heliotropin 21.66%
    Molasses 21.65%
    Toffee 21.52%
    Fruity 20.85%
    Cotton candy 20.1%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    4.5 (weak acid)

    Molecular weight
    570.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    412°C

    Flash point

    • 276.55 ˚C est.

  • Synonyms

    • Myricetin hexaacetate
    • 14813-29-7
    • MYRICETINHEXAACETATE
    • [3,5-diacetyloxy-4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-7-yl] acetate
    • BRN 0381787
    • 3,3',4',5,5',7-Hexahydroxyflavone hexaacetate
    • 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, hexaacetate
    • CHEMBL480305
    • SCHEMBL20581611
    • DTXSID60163887
    • FLAVONE, 3,3',4',5,5',7-HEXAHYDROXY-, HEXAACETATE
    • 4H-1-Benzopyran-4-one, 3,5,7-tris(acetyloxy)-2-(3,4,5-tris(acetyloxy)phenyl)-
    • 4-Oxo-2-[3,4,5-tris(acetyloxy)phenyl]-4H-1-benzopyran-3,5,7-triyl triacetate
    • 14813-29-7

  • Applications

    Myricetin hexaacetate (CAS 14813-29-7) is a protected flavonol ester used primarily as an intermediate in organic synthesis and as a protecting group for myricetin's multiple hydroxyls, enabling the preparation of more complex flavonoid derivatives in pharmaceutical research and development. It is commonly employed as a building block in medicinal chemistry for the synthesis of flavonoid derivatives. In cosmetics and personal care, it may be explored as an antioxidant/stabilizer precursor for formulation development. In coatings, inks, and plastics, it is evaluated as an antioxidant or UV-stabilizing additive derived from a natural product scaffold. In polymer science and materials development, it serves as a precursor for functionalized flavonoid derivatives incorporated into specialty polymers. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.57
    methanol 2.43
    isopropanol 0.76
    water 0.02
    ethyl acetate 3.94
    n-propanol 1.1
    acetone 8.76
    n-butanol 0.56
    acetonitrile 4.76
    DMF 43.12
    toluene 0.32
    isobutanol 0.59
    1,4-dioxane 8.87
    methyl acetate 10.14
    THF 21.71
    2-butanone 7.0
    n-pentanol 0.38
    sec-butanol 0.74
    n-hexane 0.03
    ethylene glycol 1.0
    NMP 102.49
    cyclohexane 0.02
    DMSO 75.78
    n-butyl acetate 1.64
    n-octanol 0.17
    chloroform 6.02
    n-propyl acetate 2.89
    acetic acid 9.86
    dichloromethane 11.27
    cyclohexanone 7.0
    propylene glycol 0.94
    isopropyl acetate 1.36
    DMAc 85.92
    2-ethoxyethanol 4.94
    isopentanol 0.36
    n-heptane 0.01
    ethyl formate 5.3
    1,2-dichloroethane 5.38
    n-hexanol 0.1
    2-methoxyethanol 10.4
    isobutyl acetate 0.95
    tetrachloromethane 0.22
    n-pentyl acetate 0.87
    transcutol 7.04
    n-heptanol 0.12
    ethylbenzene 0.21
    MIBK 0.75
    2-propoxyethanol 3.43
    tert-butanol 0.53
    MTBE 0.73
    2-butoxyethanol 1.73
    propionic acid 4.12
    o-xylene 0.21
    formic acid 7.72
    diethyl ether 1.18
    m-xylene 0.12
    p-xylene 0.33
    chlorobenzene 0.86
    dimethyl carbonate 6.54
    n-octane 0.01
    formamide 14.11
    cyclopentanone 18.13
    2-pentanone 2.44
    anisole 1.97
    cyclopentyl methyl ether 1.87
    gamma-butyrolactone 38.9
    1-methoxy-2-propanol 4.27
    pyridine 9.93
    3-pentanone 2.78
    furfural 33.26
    n-dodecane 0.01
    diethylene glycol 3.18
    diisopropyl ether 0.11
    tert-amyl alcohol 0.62
    acetylacetone 5.72
    n-hexadecane 0.01
    acetophenone 3.29
    methyl propionate 6.52
    isopentyl acetate 1.12
    trichloroethylene 14.51
    n-nonanol 0.2
    cyclohexanol 0.47
    benzyl alcohol 1.36
    2-ethylhexanol 0.11
    isooctanol 0.11
    dipropyl ether 0.7
    1,2-dichlorobenzene 1.06
    ethyl lactate 2.17
    propylene carbonate 10.43
    n-methylformamide 16.27
    2-pentanol 0.24
    n-pentane 0.02
    1-propoxy-2-propanol 2.08
    1-methoxy-2-propyl acetate 3.35
    2-(2-methoxypropoxy) propanol 4.04
    mesitylene 0.05
    ε-caprolactone 8.67
    p-cymene 0.08
    epichlorohydrin 30.88
    1,1,1-trichloroethane 1.69
    2-aminoethanol 1.55
    morpholine-4-carbaldehyde 47.66
    sulfolane 60.68
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 5.99
    n-hexyl acetate 1.0
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.21
    sec-butyl acetate 1.22
    tert-butyl acetate 1.01
    decalin 0.02
    glycerin 2.89
    diglyme 10.46
    acrylic acid 6.45
    isopropyl myristate 0.39
    n-butyric acid 2.5
    acetyl acetate 2.93
    di(2-ethylhexyl) phthalate 0.88
    ethyl propionate 3.29
    nitromethane 52.82
    1,2-diethoxyethane 2.0
    benzonitrile 1.73
    trioctyl phosphate 0.4
    1-bromopropane 1.13
    gamma-valerolactone 43.56
    n-decanol 0.15
    triethyl phosphate 1.85
    4-methyl-2-pentanol 0.1
    propionitrile 2.14
    vinylene carbonate 10.66
    1,1,2-trichlorotrifluoroethane 20.35
    DMS 3.38
    cumene 0.13
    2-octanol 0.08
    2-hexanone 1.97
    octyl acetate 0.63
    limonene 0.1
    1,2-dimethoxyethane 16.18
    ethyl orthosilicate 1.24
    tributyl phosphate 0.76
    diacetone alcohol 1.74
    N,N-dimethylaniline 1.26
    acrylonitrile 5.23
    aniline 1.21
    1,3-propanediol 1.89
    bromobenzene 0.67
    dibromomethane 3.81
    1,1,2,2-tetrachloroethane 8.19
    2-methyl-cyclohexyl acetate 1.42
    tetrabutyl urea 1.56
    diisobutyl methanol 0.07
    2-phenylethanol 0.55
    styrene 0.3
    dioctyl adipate 1.46
    dimethyl sulfate 23.41
    ethyl butyrate 2.14
    methyl lactate 4.57
    butyl lactate 1.1
    diethyl carbonate 2.17
    propanediol butyl ether 1.17
    triethyl orthoformate 1.96
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 2.18
    morpholine 11.57
    tert-butylamine 0.19
    n-dodecanol 0.11
    dimethoxymethane 12.4
    ethylene carbonate 6.75
    cyrene 8.02
    2-ethoxyethyl acetate 2.64
    2-ethylhexyl acetate 0.91
    1,2,4-trichlorobenzene 2.07
    4-methylpyridine 5.85
    dibutyl ether 0.49
    2,6-dimethyl-4-heptanol 0.07
    DEF 8.21
    dimethyl isosorbide 10.27
    tetrachloroethylene 3.52
    eugenol 1.99
    triacetin 3.39
    span 80 1.57
    1,4-butanediol 0.66
    1,1-dichloroethane 2.23
    2-methyl-1-pentanol 0.33
    methyl formate 15.94
    2-methyl-1-butanol 0.5
    n-decane 0.01
    butyronitrile 1.27
    3,7-dimethyl-1-octanol 0.15
    1-chlorooctane 0.09
    1-chlorotetradecane 0.04
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.33
    tetrahydropyran 2.78
    tert-amyl methyl ether 0.75
    2,5,8-trioxanonane 7.48
    1-hexene 0.15
    2-isopropoxyethanol 2.33
    2,2,2-trifluoroethanol 5.31
    methyl butyrate 4.64

    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