Reynoutrin

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  • Identifiers

    CAS number
    549-32-6

    Molecular formula
    C20H18O11

    SMILES
    C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.74%
    Phenolic 39.92%
    Burnt 27.56%
    Vanilla 23.0%
    Smoky 21.73%
    Savory 20.64%
    Spicy 18.49%
    Milky 17.76%
    Balsamic 17.69%
    Bitter 16.91%

     

    Flavor
    Bitter 84.66%
    Odorless 33.17%
    Bland 31.2%
    Sweet-like 25.36%
    Cedarleaf 20.05%
    Eugenol 19.68%
    Parsley 19.54%
    Lovage 19.26%
    Nitrile 18.93%
    Very mild 18.74%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    8.5 (weak base)

    Molecular weight
    434.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2749°C

    Flash point

    • 303.97 ˚C est.

  • Synonyms

    • Reynoutrin
    • 549-32-6
    • quercetin-3-o-beta-d-xylopyranoside
    • CHEBI:69456
    • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
    • DTXSID10415782
    • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one
    • RefChem:930698
    • quercetin-3-beta-D-xyloside
    • DTXCID80366631
    • Quercetin 3-O-beta-D-xylopyranoside
    • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
    • quercetin-3-o-xyloside
    • QUERCETIN 3-O-XYLOSIDE
    • C20H18O11
    • A1EGW
    • quercetin-3-O-D-xyloside
    • CHEMBL488198
    • orb1299512
    • SCHEMBL6759025
    • SCHEMBL29825084
    • SCHEMBL30828730
    • GLXC-14516
    • HMS6018C10
    • HY-N1354
    • AKOS037515182
    • EBC-616314
    • MQ45358
    • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one
    • DA-57295
    • MS-27768
    • CS-0016762
    • Q27137793
    • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-xylopyranoside
    • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one
    • 549-32-6

  • Applications

    Reynoutrin, CAS 549-32-6, is a natural flavone commonly evaluated for real-world applications across several industries: cosmetics/personal care as an antioxidant and active ingredient in skincare formulations; food processing/nutraceuticals as a natural antioxidant ingredient in functional foods or dietary supplements; pharmaceuticals as an intermediate in chemical synthesis; polymers/plastics as an antioxidant/stabilizer additive for polymers and protective coatings; and coatings/inks as a natural additive to improve stability and longevity of coatings and printed materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.14
    methanol 9.78
    isopropanol 6.2
    water 0.11
    ethyl acetate 0.39
    n-propanol 12.78
    acetone 1.32
    n-butanol 3.32
    acetonitrile 0.35
    DMF 43.86
    toluene 0.04
    isobutanol 2.55
    1,4-dioxane 3.48
    methyl acetate 1.02
    THF 9.09
    2-butanone 3.18
    n-pentanol 1.23
    sec-butanol 5.58
    n-hexane 0.01
    ethylene glycol 42.19
    NMP 37.6
    cyclohexane 0.01
    DMSO 92.81
    n-butyl acetate 0.2
    n-octanol 0.71
    chloroform 0.01
    n-propyl acetate 0.25
    acetic acid 16.67
    dichloromethane 0.01
    cyclohexanone 2.02
    propylene glycol 54.49
    isopropyl acetate 0.2
    DMAc 49.39
    2-ethoxyethanol 31.85
    isopentanol 1.02
    n-heptane 0.02
    ethyl formate 0.74
    1,2-dichloroethane 0.04
    n-hexanol 0.54
    2-methoxyethanol 107.26
    isobutyl acetate 0.07
    tetrachloromethane 0.0
    n-pentyl acetate 0.35
    transcutol 23.51
    n-heptanol 0.84
    ethylbenzene 0.02
    MIBK 0.24
    2-propoxyethanol 12.05
    tert-butanol 2.14
    MTBE 0.32
    2-butoxyethanol 7.07
    propionic acid 6.99
    o-xylene 0.04
    formic acid 42.91
    diethyl ether 0.51
    m-xylene 0.03
    p-xylene 0.02
    chlorobenzene 0.01
    dimethyl carbonate 1.23
    n-octane 0.01
    formamide 49.93
    cyclopentanone 5.1
    2-pentanone 0.93
    anisole 0.14
    cyclopentyl methyl ether 0.88
    gamma-butyrolactone 7.56
    1-methoxy-2-propanol 55.42
    pyridine 1.49
    3-pentanone 0.65
    furfural 4.68
    n-dodecane 0.01
    diethylene glycol 27.12
    diisopropyl ether 0.05
    tert-amyl alcohol 2.22
    acetylacetone 0.97
    n-hexadecane 0.01
    acetophenone 0.23
    methyl propionate 1.61
    isopentyl acetate 0.16
    trichloroethylene 0.05
    n-nonanol 0.76
    cyclohexanol 1.3
    benzyl alcohol 0.57
    2-ethylhexanol 0.18
    isooctanol 0.43
    dipropyl ether 0.46
    1,2-dichlorobenzene 0.01
    ethyl lactate 1.77
    propylene carbonate 0.82
    n-methylformamide 24.49
    2-pentanol 1.24
    n-pentane 0.02
    1-propoxy-2-propanol 6.66
    1-methoxy-2-propyl acetate 1.37
    2-(2-methoxypropoxy) propanol 5.68
    mesitylene 0.01
    ε-caprolactone 2.7
    p-cymene 0.02
    epichlorohydrin 2.95
    1,1,1-trichloroethane 0.01
    2-aminoethanol 63.04
    morpholine-4-carbaldehyde 35.77
    sulfolane 21.02
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.03
    n-hexyl acetate 0.48
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 10.11
    sec-butyl acetate 0.1
    tert-butyl acetate 0.27
    decalin 0.0
    glycerin 110.79
    diglyme 13.53
    acrylic acid 8.64
    isopropyl myristate 0.17
    n-butyric acid 2.72
    acetyl acetate 0.12
    di(2-ethylhexyl) phthalate 0.32
    ethyl propionate 0.26
    nitromethane 12.64
    1,2-diethoxyethane 1.12
    benzonitrile 0.1
    trioctyl phosphate 0.33
    1-bromopropane 0.03
    gamma-valerolactone 25.44
    n-decanol 0.53
    triethyl phosphate 0.21
    4-methyl-2-pentanol 0.26
    propionitrile 0.48
    vinylene carbonate 0.63
    1,1,2-trichlorotrifluoroethane 10.3
    DMS 0.47
    cumene 0.01
    2-octanol 0.41
    2-hexanone 0.35
    octyl acetate 0.39
    limonene 0.05
    1,2-dimethoxyethane 9.63
    ethyl orthosilicate 0.2
    tributyl phosphate 0.26
    diacetone alcohol 3.81
    N,N-dimethylaniline 0.15
    acrylonitrile 0.95
    aniline 0.37
    1,3-propanediol 39.86
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.08
    2-methyl-cyclohexyl acetate 0.18
    tetrabutyl urea 0.79
    diisobutyl methanol 0.11
    2-phenylethanol 0.33
    styrene 0.02
    dioctyl adipate 0.46
    dimethyl sulfate 2.98
    ethyl butyrate 0.23
    methyl lactate 10.13
    butyl lactate 1.73
    diethyl carbonate 0.13
    propanediol butyl ether 10.03
    triethyl orthoformate 0.38
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.03
    morpholine 15.72
    tert-butylamine 0.36
    n-dodecanol 0.32
    dimethoxymethane 11.91
    ethylene carbonate 0.46
    cyrene 6.43
    2-ethoxyethyl acetate 0.98
    2-ethylhexyl acetate 0.1
    1,2,4-trichlorobenzene 0.02
    4-methylpyridine 0.4
    dibutyl ether 0.29
    2,6-dimethyl-4-heptanol 0.11
    DEF 3.05
    dimethyl isosorbide 4.51
    tetrachloroethylene 0.05
    eugenol 1.57
    triacetin 1.14
    span 80 5.02
    1,4-butanediol 8.92
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.46
    methyl formate 7.54
    2-methyl-1-butanol 1.56
    n-decane 0.02
    butyronitrile 0.24
    3,7-dimethyl-1-octanol 0.28
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 3.85
    tetrahydropyran 1.56
    tert-amyl methyl ether 0.45
    2,5,8-trioxanonane 9.51
    1-hexene 0.03
    2-isopropoxyethanol 6.76
    2,2,2-trifluoroethanol 3.88
    methyl butyrate 0.42

    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