4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(alpha-D-galactopyranosyloxy)-5,7-dihydroxy-

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  • Identifiers

    CAS number
    65549-68-0

    Molecular formula
    C21H20O12

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

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  • Odor profile

    Fragrance
    Odorless 80.18%
    Phenolic 33.43%
    Burnt 24.51%
    Vanilla 23.17%
    Savory 21.3%
    Smoky 19.65%
    Milky 18.86%
    Bitter 17.34%
    Balsamic 16.23%
    Spicy 15.31%

     

    Flavor
    Bitter 79.55%
    Odorless 37.49%
    Bland 32.78%
    Sweet-like 26.67%
    Very mild 20.57%
    Cedarleaf 20.08%
    Eugenol 19.86%
    Mild 19.77%
    Parsley 19.62%
    Lovage 19.22%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    8.59 (weak base)

    Molecular weight
    464.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3590°C

    Flash point

    • 317.67 ˚C est.

  • Synonyms

    • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(alpha-D-galactopyranosyloxy)-5,7-dihydroxy-
    • RefChem:1071840
    • 65549-68-0
    • 4H-1-Benzopyran-4-one,2-(3,4-Dihydroxyphenyl)-3-(alpha-d-galactopyran osyloxy)-5,7-dihydroxy-
    • 65549-68-0

  • Applications

    4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(alpha-D-galactopyranosyloxy)-5,7-dihydroxy- (CAS 65549-68-0) may be used as an intermediate in the synthesis of chromone-based bioactive compounds for pharmaceutical and agrochemical development. Additionally, the catechol and glycosyl moieties may render it a potential antioxidant scaffold for cosmetic and personal care formulations. It can serve as a dye/pigment precursor for coatings, inks, and related colorant applications, and may be evaluated as a stabilizer or antioxidant additive in polymer and plastic formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.25
    methanol 12.77
    isopropanol 7.43
    water 0.17
    ethyl acetate 0.46
    n-propanol 13.91
    acetone 2.94
    n-butanol 3.39
    acetonitrile 0.52
    DMF 50.93
    toluene 0.05
    isobutanol 2.58
    1,4-dioxane 5.77
    methyl acetate 1.38
    THF 13.28
    2-butanone 4.21
    n-pentanol 1.31
    sec-butanol 5.34
    n-hexane 0.01
    ethylene glycol 53.55
    NMP 43.75
    cyclohexane 0.02
    DMSO 126.94
    n-butyl acetate 0.22
    n-octanol 0.72
    chloroform 0.02
    n-propyl acetate 0.27
    acetic acid 24.32
    dichloromethane 0.03
    cyclohexanone 2.48
    propylene glycol 62.72
    isopropyl acetate 0.22
    DMAc 54.11
    2-ethoxyethanol 32.12
    isopentanol 0.94
    n-heptane 0.03
    ethyl formate 0.97
    1,2-dichloroethane 0.07
    n-hexanol 0.56
    2-methoxyethanol 103.54
    isobutyl acetate 0.07
    tetrachloromethane 0.01
    n-pentyl acetate 0.42
    transcutol 22.47
    n-heptanol 0.86
    ethylbenzene 0.02
    MIBK 0.25
    2-propoxyethanol 11.84
    tert-butanol 2.2
    MTBE 0.35
    2-butoxyethanol 6.83
    propionic acid 8.01
    o-xylene 0.04
    formic acid 55.64
    diethyl ether 0.66
    m-xylene 0.03
    p-xylene 0.02
    chlorobenzene 0.01
    dimethyl carbonate 1.44
    n-octane 0.02
    formamide 60.43
    cyclopentanone 6.74
    2-pentanone 1.11
    anisole 0.14
    cyclopentyl methyl ether 1.04
    gamma-butyrolactone 9.69
    1-methoxy-2-propanol 49.67
    pyridine 2.03
    3-pentanone 0.76
    furfural 5.63
    n-dodecane 0.01
    diethylene glycol 27.17
    diisopropyl ether 0.06
    tert-amyl alcohol 1.91
    acetylacetone 1.27
    n-hexadecane 0.01
    acetophenone 0.25
    methyl propionate 1.73
    isopentyl acetate 0.15
    trichloroethylene 0.09
    n-nonanol 0.75
    cyclohexanol 1.3
    benzyl alcohol 0.59
    2-ethylhexanol 0.17
    isooctanol 0.42
    dipropyl ether 0.5
    1,2-dichlorobenzene 0.01
    ethyl lactate 1.64
    propylene carbonate 0.96
    n-methylformamide 27.91
    2-pentanol 1.17
    n-pentane 0.02
    1-propoxy-2-propanol 6.03
    1-methoxy-2-propyl acetate 1.27
    2-(2-methoxypropoxy) propanol 5.09
    mesitylene 0.01
    ε-caprolactone 3.02
    p-cymene 0.02
    epichlorohydrin 4.24
    1,1,1-trichloroethane 0.01
    2-aminoethanol 66.47
    morpholine-4-carbaldehyde 40.98
    sulfolane 25.18
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.7
    n-hexyl acetate 0.52
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 9.35
    sec-butyl acetate 0.1
    tert-butyl acetate 0.26
    decalin 0.0
    glycerin 118.8
    diglyme 13.5
    acrylic acid 10.39
    isopropyl myristate 0.17
    n-butyric acid 2.71
    acetyl acetate 0.16
    di(2-ethylhexyl) phthalate 0.3
    ethyl propionate 0.25
    nitromethane 19.13
    1,2-diethoxyethane 1.25
    benzonitrile 0.11
    trioctyl phosphate 0.31
    1-bromopropane 0.05
    gamma-valerolactone 30.53
    n-decanol 0.51
    triethyl phosphate 0.2
    4-methyl-2-pentanol 0.23
    propionitrile 0.53
    vinylene carbonate 0.75
    1,1,2-trichlorotrifluoroethane 12.1
    DMS 0.52
    cumene 0.01
    2-octanol 0.42
    2-hexanone 0.44
    octyl acetate 0.4
    limonene 0.05
    1,2-dimethoxyethane 10.71
    ethyl orthosilicate 0.18
    tributyl phosphate 0.24
    diacetone alcohol 3.4
    N,N-dimethylaniline 0.15
    acrylonitrile 1.1
    aniline 0.41
    1,3-propanediol 40.73
    bromobenzene 0.01
    dibromomethane 0.02
    1,1,2,2-tetrachloroethane 0.12
    2-methyl-cyclohexyl acetate 0.18
    tetrabutyl urea 0.74
    diisobutyl methanol 0.1
    2-phenylethanol 0.32
    styrene 0.02
    dioctyl adipate 0.46
    dimethyl sulfate 3.56
    ethyl butyrate 0.23
    methyl lactate 9.7
    butyl lactate 1.64
    diethyl carbonate 0.13
    propanediol butyl ether 9.51
    triethyl orthoformate 0.37
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 0.95
    morpholine 20.98
    tert-butylamine 0.36
    n-dodecanol 0.32
    dimethoxymethane 14.02
    ethylene carbonate 0.56
    cyrene 6.64
    2-ethoxyethyl acetate 1.15
    2-ethylhexyl acetate 0.1
    1,2,4-trichlorobenzene 0.02
    4-methylpyridine 0.5
    dibutyl ether 0.31
    2,6-dimethyl-4-heptanol 0.1
    DEF 3.26
    dimethyl isosorbide 4.26
    tetrachloroethylene 0.09
    eugenol 1.45
    triacetin 1.18
    span 80 4.75
    1,4-butanediol 10.08
    1,1-dichloroethane 0.03
    2-methyl-1-pentanol 0.44
    methyl formate 10.3
    2-methyl-1-butanol 1.41
    n-decane 0.03
    butyronitrile 0.27
    3,7-dimethyl-1-octanol 0.26
    1-chlorooctane 0.07
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 4.46
    tetrahydropyran 2.18
    tert-amyl methyl ether 0.43
    2,5,8-trioxanonane 9.58
    1-hexene 0.04
    2-isopropoxyethanol 7.01
    2,2,2-trifluoroethanol 5.51
    methyl butyrate 0.43

    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