4H-1-Benzopyran-4-one, 2-(2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-4-benzofuranyl)-2,3-dihydro-5,7-dihydroxy-

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  • Identifiers

    CAS number
    96291-04-2

    Molecular formula
    C25H22O9

    SMILES
    COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)C4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.82%
    Vanilla 46.32%
    Phenolic 43.91%
    Sweet 33.66%
    Spicy 31.8%
    Balsamic 28.21%
    Creamy 27.24%
    Smoky 26.25%
    Milky 24.6%
    Burnt 24.15%

     

    Flavor
    Bitter 94.14%
    Bland 28.36%
    Odorless 23.78%
    Sweet-like 22.36%
    Cedarleaf 20.13%
    Parsley 19.76%
    Lovage 19.51%
    Eugenol 18.43%
    Ripe apricot 18.23%
    Nitrile 18.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.72 (weak base)

    Molecular weight
    466.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1855°C

    Flash point

    • 268.89 ˚C est.

  • Synonyms

    • 96291-04-2
    • 4H-1-Benzopyran-4-one, 2-[2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-4-benzofuranyl]-2,3-dihydro-5,7-dihydroxy-
    • 4H-1-Benzopyran-4-one, 2-(2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-4-benzofuranyl)-2,3-dihydro-5,7-dihydroxy-
    • RefChem:297235
    • DTXSID301101446
    • 2-[2,3-Dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)benzofuran-4-yl]-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
    • 96291-04-2

  • Applications

    4H-1-Benzopyran-4-one, 2-(2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-4-benzofuranyl)-2,3-dihydro-5,7-dihydroxy- CAS number: 96291-04-2 is used as an intermediate in organic synthesis, providing a versatile chromone-based scaffold for the development of more complex pharmaceutical and agrochemical targets. It may also be evaluated as an antioxidant and oxidative stabilizer in cosmetics, personal care formulations, and polymer systems to improve formulation longevity. As a polyphenolic building block, it serves in research and development as a precursor for derivatization into diverse heterocyclic and polyphenolic compounds, supporting customization of material properties in coatings and related applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.12
    methanol 7.07
    isopropanol 0.85
    water 0.05
    ethyl acetate 2.98
    n-propanol 1.83
    acetone 9.6
    n-butanol 1.13
    acetonitrile 4.09
    DMF 143.7
    toluene 0.21
    isobutanol 0.71
    1,4-dioxane 15.14
    methyl acetate 4.56
    THF 30.68
    2-butanone 6.8
    n-pentanol 0.62
    sec-butanol 0.66
    n-hexane 0.01
    ethylene glycol 9.37
    NMP 57.76
    cyclohexane 0.01
    DMSO 162.15
    n-butyl acetate 1.34
    n-octanol 1.26
    chloroform 1.04
    n-propyl acetate 1.85
    acetic acid 20.8
    dichloromethane 1.33
    cyclohexanone 8.64
    propylene glycol 6.93
    isopropyl acetate 1.69
    DMAc 82.4
    2-ethoxyethanol 20.86
    isopentanol 0.7
    n-heptane 0.02
    ethyl formate 5.04
    1,2-dichloroethane 1.29
    n-hexanol 0.35
    2-methoxyethanol 57.01
    isobutyl acetate 0.78
    tetrachloromethane 0.1
    n-pentyl acetate 2.19
    transcutol 33.96
    n-heptanol 0.92
    ethylbenzene 0.11
    MIBK 1.54
    2-propoxyethanol 16.57
    tert-butanol 0.85
    MTBE 0.44
    2-butoxyethanol 9.35
    propionic acid 5.58
    o-xylene 0.14
    formic acid 31.78
    diethyl ether 0.88
    m-xylene 0.14
    p-xylene 0.13
    chlorobenzene 0.33
    dimethyl carbonate 10.74
    n-octane 0.02
    formamide 47.76
    cyclopentanone 23.96
    2-pentanone 3.96
    anisole 1.29
    cyclopentyl methyl ether 2.17
    gamma-butyrolactone 34.47
    1-methoxy-2-propanol 28.51
    pyridine 7.23
    3-pentanone 2.95
    furfural 29.69
    n-dodecane 0.03
    diethylene glycol 26.36
    diisopropyl ether 0.13
    tert-amyl alcohol 0.58
    acetylacetone 14.61
    n-hexadecane 0.03
    acetophenone 2.42
    methyl propionate 6.74
    isopentyl acetate 1.14
    trichloroethylene 4.12
    n-nonanol 1.4
    cyclohexanol 0.67
    benzyl alcohol 1.92
    2-ethylhexanol 0.32
    isooctanol 0.75
    dipropyl ether 1.09
    1,2-dichlorobenzene 0.35
    ethyl lactate 4.56
    propylene carbonate 6.8
    n-methylformamide 50.06
    2-pentanol 0.4
    n-pentane 0.01
    1-propoxy-2-propanol 9.05
    1-methoxy-2-propyl acetate 6.59
    2-(2-methoxypropoxy) propanol 11.11
    mesitylene 0.08
    ε-caprolactone 8.43
    p-cymene 0.12
    epichlorohydrin 29.55
    1,1,1-trichloroethane 0.35
    2-aminoethanol 8.94
    morpholine-4-carbaldehyde 75.91
    sulfolane 65.25
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.36
    n-hexyl acetate 2.63
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 15.23
    sec-butyl acetate 0.8
    tert-butyl acetate 1.93
    decalin 0.01
    glycerin 33.03
    diglyme 31.96
    acrylic acid 11.59
    isopropyl myristate 1.05
    n-butyric acid 4.99
    acetyl acetate 3.51
    di(2-ethylhexyl) phthalate 1.8
    ethyl propionate 2.11
    nitromethane 87.61
    1,2-diethoxyethane 5.22
    benzonitrile 1.71
    trioctyl phosphate 1.42
    1-bromopropane 0.26
    gamma-valerolactone 84.63
    n-decanol 0.94
    triethyl phosphate 1.23
    4-methyl-2-pentanol 0.27
    propionitrile 2.64
    vinylene carbonate 8.8
    1,1,2-trichlorotrifluoroethane 36.85
    DMS 4.25
    cumene 0.07
    2-octanol 0.53
    2-hexanone 1.91
    octyl acetate 1.77
    limonene 0.16
    1,2-dimethoxyethane 27.02
    ethyl orthosilicate 1.05
    tributyl phosphate 1.45
    diacetone alcohol 7.02
    N,N-dimethylaniline 0.76
    acrylonitrile 8.27
    aniline 0.97
    1,3-propanediol 10.67
    bromobenzene 0.21
    dibromomethane 0.43
    1,1,2,2-tetrachloroethane 2.78
    2-methyl-cyclohexyl acetate 1.19
    tetrabutyl urea 3.07
    diisobutyl methanol 0.28
    2-phenylethanol 1.39
    styrene 0.14
    dioctyl adipate 2.61
    dimethyl sulfate 24.31
    ethyl butyrate 1.79
    methyl lactate 16.42
    butyl lactate 4.41
    diethyl carbonate 1.24
    propanediol butyl ether 11.04
    triethyl orthoformate 2.01
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 4.27
    morpholine 19.53
    tert-butylamine 0.16
    n-dodecanol 0.63
    dimethoxymethane 44.98
    ethylene carbonate 6.02
    cyrene 15.55
    2-ethoxyethyl acetate 6.61
    2-ethylhexyl acetate 0.74
    1,2,4-trichlorobenzene 0.7
    4-methylpyridine 3.23
    dibutyl ether 1.16
    2,6-dimethyl-4-heptanol 0.28
    DEF 9.85
    dimethyl isosorbide 19.49
    tetrachloroethylene 1.43
    eugenol 5.86
    triacetin 7.84
    span 80 7.44
    1,4-butanediol 3.39
    1,1-dichloroethane 0.45
    2-methyl-1-pentanol 0.43
    methyl formate 39.57
    2-methyl-1-butanol 0.67
    n-decane 0.05
    butyronitrile 1.61
    3,7-dimethyl-1-octanol 0.81
    1-chlorooctane 0.29
    1-chlorotetradecane 0.12
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.49
    tetrahydropyran 2.77
    tert-amyl methyl ether 0.5
    2,5,8-trioxanonane 22.86
    1-hexene 0.04
    2-isopropoxyethanol 6.62
    2,2,2-trifluoroethanol 9.91
    methyl butyrate 3.22

    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