5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;hydrate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    314041-17-3

    Molecular formula
    C21H22O11

    SMILES
    C1=CC=C(C=C1)C2=CC(=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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 73.18%
    Phenolic 28.63%
    Vanilla 26.03%
    Burnt 23.31%
    Savory 20.62%
    Sweet 20.4%
    Bitter 20.36%
    Milky 19.81%
    Balsamic 19.21%
    Smoky 18.62%

     

    Flavor
    Bitter 79.83%
    Odorless 32.53%
    Bland 29.25%
    Sweet-like 25.84%
    Cedarleaf 20.15%
    Eugenol 19.69%
    Lovage 19.57%
    Parsley 19.53%
    Naphthalic 19.4%
    Ethyl benzoate 19.2%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.04 (weak base)

    Molecular weight
    450.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3533°C

    Flash point

    • 286.43 ˚C est.

  • Synonyms

    • 5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;hydrate
    • 314041-17-3
    • DTXSID70904546
    • AKOS024282465
    • Baicalein 7-O-glucopyranoside monohydrate
    • ST056298
    • 5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranoside--water (1/1)
    • 7-[(2S,4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropy ran-2-yloxy)]-5,6-dihydroxy-2-phenylchromen-4-one, hydrate
    • 314041-17-3

  • Applications

    Application areas for this hydrate, 5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;hydrate (CAS 314041-17-3), include use in cosmetics and personal care as an antioxidant and color-stabilizing agent; assessment as a natural colorant or antioxidant additive in food processing; role as an intermediate or analytical reference compound in pharmaceutical development and flavonoid chemistry; and function as a stabilizer or UV-protective additive in industrial manufacturing, coatings, and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.67
    methanol 2.7
    isopropanol 4.24
    water 0.13
    ethyl acetate 0.31
    n-propanol 6.66
    acetone 2.25
    n-butanol 1.97
    acetonitrile 0.36
    DMF 24.23
    toluene 0.07
    isobutanol 1.63
    1,4-dioxane 4.05
    methyl acetate 0.87
    THF 12.33
    2-butanone 2.47
    n-pentanol 0.85
    sec-butanol 3.44
    n-hexane 0.01
    ethylene glycol 22.03
    NMP 20.92
    cyclohexane 0.01
    DMSO 96.02
    n-butyl acetate 0.13
    n-octanol 0.59
    chloroform 0.02
    n-propyl acetate 0.17
    acetic acid 11.98
    dichloromethane 0.02
    cyclohexanone 2.02
    propylene glycol 23.62
    isopropyl acetate 0.2
    DMAc 35.16
    2-ethoxyethanol 14.77
    isopentanol 0.77
    n-heptane 0.03
    ethyl formate 0.44
    1,2-dichloroethane 0.06
    n-hexanol 0.4
    2-methoxyethanol 43.94
    isobutyl acetate 0.06
    tetrachloromethane 0.01
    n-pentyl acetate 0.37
    transcutol 17.09
    n-heptanol 0.74
    ethylbenzene 0.03
    MIBK 0.28
    2-propoxyethanol 6.55
    tert-butanol 1.78
    MTBE 0.33
    2-butoxyethanol 4.47
    propionic acid 3.98
    o-xylene 0.06
    formic acid 22.58
    diethyl ether 0.43
    m-xylene 0.05
    p-xylene 0.03
    chlorobenzene 0.02
    dimethyl carbonate 1.07
    n-octane 0.02
    formamide 24.87
    cyclopentanone 5.77
    2-pentanone 0.86
    anisole 0.15
    cyclopentyl methyl ether 1.09
    gamma-butyrolactone 6.35
    1-methoxy-2-propanol 25.98
    pyridine 1.6
    3-pentanone 0.64
    furfural 3.54
    n-dodecane 0.01
    diethylene glycol 14.02
    diisopropyl ether 0.06
    tert-amyl alcohol 1.52
    acetylacetone 1.28
    n-hexadecane 0.02
    acetophenone 0.26
    methyl propionate 1.09
    isopentyl acetate 0.13
    trichloroethylene 0.08
    n-nonanol 0.67
    cyclohexanol 1.21
    benzyl alcohol 0.49
    2-ethylhexanol 0.16
    isooctanol 0.43
    dipropyl ether 0.4
    1,2-dichlorobenzene 0.01
    ethyl lactate 0.97
    propylene carbonate 0.7
    n-methylformamide 9.73
    2-pentanol 0.86
    n-pentane 0.01
    1-propoxy-2-propanol 3.9
    1-methoxy-2-propyl acetate 0.92
    2-(2-methoxypropoxy) propanol 3.99
    mesitylene 0.03
    ε-caprolactone 2.02
    p-cymene 0.04
    epichlorohydrin 3.33
    1,1,1-trichloroethane 0.01
    2-aminoethanol 22.81
    morpholine-4-carbaldehyde 19.91
    sulfolane 18.5
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.29
    n-hexyl acetate 0.47
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.72
    sec-butyl acetate 0.09
    tert-butyl acetate 0.29
    decalin 0.0
    glycerin 57.78
    diglyme 10.35
    acrylic acid 5.39
    isopropyl myristate 0.19
    n-butyric acid 1.57
    acetyl acetate 0.17
    di(2-ethylhexyl) phthalate 0.32
    ethyl propionate 0.18
    nitromethane 10.73
    1,2-diethoxyethane 1.06
    benzonitrile 0.12
    trioctyl phosphate 0.29
    1-bromopropane 0.04
    gamma-valerolactone 16.27
    n-decanol 0.45
    triethyl phosphate 0.19
    4-methyl-2-pentanol 0.22
    propionitrile 0.36
    vinylene carbonate 0.52
    1,1,2-trichlorotrifluoroethane 7.79
    DMS 0.46
    cumene 0.02
    2-octanol 0.39
    2-hexanone 0.34
    octyl acetate 0.37
    limonene 0.06
    1,2-dimethoxyethane 6.37
    ethyl orthosilicate 0.18
    tributyl phosphate 0.23
    diacetone alcohol 2.92
    N,N-dimethylaniline 0.16
    acrylonitrile 0.73
    aniline 0.43
    1,3-propanediol 19.66
    bromobenzene 0.01
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.11
    2-methyl-cyclohexyl acetate 0.17
    tetrabutyl urea 0.64
    diisobutyl methanol 0.11
    2-phenylethanol 0.33
    styrene 0.02
    dioctyl adipate 0.46
    dimethyl sulfate 2.97
    ethyl butyrate 0.17
    methyl lactate 5.49
    butyl lactate 1.12
    diethyl carbonate 0.11
    propanediol butyl ether 5.95
    triethyl orthoformate 0.31
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 1.02
    morpholine 12.89
    tert-butylamine 0.29
    n-dodecanol 0.29
    dimethoxymethane 8.45
    ethylene carbonate 0.41
    cyrene 4.62
    2-ethoxyethyl acetate 0.94
    2-ethylhexyl acetate 0.08
    1,2,4-trichlorobenzene 0.04
    4-methylpyridine 0.46
    dibutyl ether 0.31
    2,6-dimethyl-4-heptanol 0.11
    DEF 2.16
    dimethyl isosorbide 3.66
    tetrachloroethylene 0.09
    eugenol 1.31
    triacetin 1.08
    span 80 3.34
    1,4-butanediol 5.25
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.38
    methyl formate 4.29
    2-methyl-1-butanol 1.08
    n-decane 0.03
    butyronitrile 0.21
    3,7-dimethyl-1-octanol 0.27
    1-chlorooctane 0.08
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 3.54
    tetrahydropyran 1.78
    tert-amyl methyl ether 0.42
    2,5,8-trioxanonane 7.51
    1-hexene 0.03
    2-isopropoxyethanol 4.15
    2,2,2-trifluoroethanol 3.55
    methyl butyrate 0.28

    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