Quercetagitrin

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  • Identifiers

    CAS number
    548-75-4

    Molecular formula
    C21H20O13

    SMILES
    C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 77.75%
    Phenolic 33.44%
    Burnt 28.37%
    Vanilla 21.45%
    Smoky 21.17%
    Savory 19.86%
    Balsamic 17.07%
    Milky 16.98%
    Caramellic 15.53%
    Bitter 15.49%

     

    Flavor
    Bitter 76.79%
    Odorless 38.79%
    Bland 32.12%
    Sweet-like 27.26%
    Very mild 21.4%
    Mild 20.72%
    Eugenol 20.41%
    Cedarleaf 19.65%
    Parsley 19.5%
    Very slight 19.39%

     

    Odor impact est.
    Odorless

  • Properties

    pKa est.
    8.93 (weak base)

    Molecular weight
    480.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4404°C

    Flash point

    • 328.23 ˚C est.

  • Synonyms

    • Quercetagitrin
    • 548-75-4
    • 4DX1W79Z8Y
    • Quercetagetin 7-glucoside
    • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5,6-trihydroxy-
    • RefChem:1097707
    • Quercetagetin-7-O-glucoside
    • 2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • 2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
    • 2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
    • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-3,5,6-trihydroxy-
    • UNII-4DX1W79Z8Y
    • QUECCETAGITRIN
    • Quercetagitrin (Standard)
    • Quercetagetin-7-O glucoside
    • CHEMBL496680
    • orb1299060
    • SCHEMBL3266733
    • SCHEMBL31673874
    • HY-N4150R
    • DTXSID30970146
    • CHEBI:191744
    • IDTDRZPBDLMCLB-HSOQPIRZSA-N
    • QUERCETAGETIN 7-D-GLUCOSIDE
    • HY-N4150
    • MSK158915
    • AKOS040759357
    • quercetagetin-7-beta-D-glucopyranoside
    • EBC-617565
    • QUERCETAGETIN 7-GLUCOSIDE [MI]
    • 2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
    • AC-34307
    • DA-57292
    • FQ156852
    • MS-28929
    • CS-0032240
    • QUERCETAGETIN 7-O-.BETA.-D-GLUCOSIDE
    • F21515
    • Q27259463
    • 2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-4-oxo-4H-1-benzopyran-7-yl hexopyranoside
    • 2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside
    • Quercetagetin-7-O-glucoside2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one; Quercetagetin 7-O-glucoside
    • 548-75-4

  • Applications

    Quercetagitrin (CAS 548-75-4) is a plant-derived flavonoid glycoside evaluated for practical applications across several sectors: in cosmetics/personal care as an antioxidant ingredient; in food processing as a natural antioxidant and potential natural color contributor in some products; in pharmaceuticals and nutraceuticals as a flavonoid glycoside scaffold for botanical extract formulations; in coatings/inks as a natural pigment and stabilizing additive; and in industrial manufacturing as an intermediate in flavonoid chemistry or a reference compound for synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.45
    methanol 4.96
    isopropanol 3.99
    water 0.22
    ethyl acetate 0.33
    n-propanol 6.76
    acetone 0.67
    n-butanol 1.98
    acetonitrile 0.2
    DMF 24.07
    toluene 0.03
    isobutanol 1.26
    1,4-dioxane 4.6
    methyl acetate 0.72
    THF 9.61
    2-butanone 1.48
    n-pentanol 0.59
    sec-butanol 3.03
    n-hexane 0.0
    ethylene glycol 30.98
    NMP 22.12
    cyclohexane 0.01
    DMSO 47.28
    n-butyl acetate 0.11
    n-octanol 0.6
    chloroform 0.01
    n-propyl acetate 0.13
    acetic acid 10.48
    dichloromethane 0.01
    cyclohexanone 1.0
    propylene glycol 33.32
    isopropyl acetate 0.15
    DMAc 28.4
    2-ethoxyethanol 20.86
    isopentanol 0.56
    n-heptane 0.02
    ethyl formate 0.48
    1,2-dichloroethane 0.03
    n-hexanol 0.28
    2-methoxyethanol 74.86
    isobutyl acetate 0.03
    tetrachloromethane 0.0
    n-pentyl acetate 0.32
    transcutol 15.27
    n-heptanol 0.71
    ethylbenzene 0.01
    MIBK 0.12
    2-propoxyethanol 8.26
    tert-butanol 1.34
    MTBE 0.28
    2-butoxyethanol 5.46
    propionic acid 4.04
    o-xylene 0.03
    formic acid 29.28
    diethyl ether 0.42
    m-xylene 0.02
    p-xylene 0.01
    chlorobenzene 0.0
    dimethyl carbonate 0.95
    n-octane 0.01
    formamide 31.13
    cyclopentanone 3.25
    2-pentanone 0.49
    anisole 0.09
    cyclopentyl methyl ether 0.79
    gamma-butyrolactone 5.05
    1-methoxy-2-propanol 33.56
    pyridine 1.25
    3-pentanone 0.35
    furfural 2.9
    n-dodecane 0.01
    diethylene glycol 17.27
    diisopropyl ether 0.04
    tert-amyl alcohol 1.2
    acetylacetone 0.62
    n-hexadecane 0.01
    acetophenone 0.12
    methyl propionate 1.07
    isopentyl acetate 0.07
    trichloroethylene 0.03
    n-nonanol 0.62
    cyclohexanol 0.86
    benzyl alcohol 0.3
    2-ethylhexanol 0.1
    isooctanol 0.32
    dipropyl ether 0.31
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.88
    propylene carbonate 0.5
    n-methylformamide 12.81
    2-pentanol 0.78
    n-pentane 0.01
    1-propoxy-2-propanol 4.14
    1-methoxy-2-propyl acetate 0.73
    2-(2-methoxypropoxy) propanol 3.27
    mesitylene 0.01
    ε-caprolactone 1.58
    p-cymene 0.02
    epichlorohydrin 2.16
    1,1,1-trichloroethane 0.0
    2-aminoethanol 36.72
    morpholine-4-carbaldehyde 26.36
    sulfolane 11.21
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.92
    n-hexyl acetate 0.4
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.76
    sec-butyl acetate 0.06
    tert-butyl acetate 0.16
    decalin 0.0
    glycerin 81.52
    diglyme 10.37
    acrylic acid 5.18
    isopropyl myristate 0.11
    n-butyric acid 1.66
    acetyl acetate 0.1
    di(2-ethylhexyl) phthalate 0.16
    ethyl propionate 0.15
    nitromethane 7.8
    1,2-diethoxyethane 0.95
    benzonitrile 0.05
    trioctyl phosphate 0.19
    1-bromopropane 0.02
    gamma-valerolactone 15.77
    n-decanol 0.39
    triethyl phosphate 0.11
    4-methyl-2-pentanol 0.14
    propionitrile 0.22
    vinylene carbonate 0.37
    1,1,2-trichlorotrifluoroethane 6.26
    DMS 0.3
    cumene 0.01
    2-octanol 0.38
    2-hexanone 0.18
    octyl acetate 0.27
    limonene 0.03
    1,2-dimethoxyethane 7.41
    ethyl orthosilicate 0.11
    tributyl phosphate 0.12
    diacetone alcohol 2.01
    N,N-dimethylaniline 0.09
    acrylonitrile 0.44
    aniline 0.27
    1,3-propanediol 28.81
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.05
    2-methyl-cyclohexyl acetate 0.08
    tetrabutyl urea 0.39
    diisobutyl methanol 0.06
    2-phenylethanol 0.18
    styrene 0.01
    dioctyl adipate 0.27
    dimethyl sulfate 2.09
    ethyl butyrate 0.13
    methyl lactate 5.93
    butyl lactate 1.04
    diethyl carbonate 0.08
    propanediol butyl ether 7.34
    triethyl orthoformate 0.24
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.6
    morpholine 17.04
    tert-butylamine 0.23
    n-dodecanol 0.23
    dimethoxymethane 9.3
    ethylene carbonate 0.29
    cyrene 3.66
    2-ethoxyethyl acetate 0.93
    2-ethylhexyl acetate 0.05
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.3
    dibutyl ether 0.25
    2,6-dimethyl-4-heptanol 0.06
    DEF 2.08
    dimethyl isosorbide 2.36
    tetrachloroethylene 0.04
    eugenol 0.89
    triacetin 0.74
    span 80 3.26
    1,4-butanediol 5.55
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.2
    methyl formate 4.59
    2-methyl-1-butanol 0.84
    n-decane 0.02
    butyronitrile 0.13
    3,7-dimethyl-1-octanol 0.17
    1-chlorooctane 0.05
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 2.69
    tetrahydropyran 1.43
    tert-amyl methyl ether 0.34
    2,5,8-trioxanonane 6.65
    1-hexene 0.02
    2-isopropoxyethanol 4.37
    2,2,2-trifluoroethanol 3.21
    methyl butyrate 0.22

    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