3-Hydroxy-4-(2,5-dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylene]-2H-pyran-2,5(6H)-dione

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  • Identifiers

    CAS number
    54707-49-2

    Molecular formula
    C18H12O8

    SMILES
    C1=CC(=C(C=C1C=C2C(=C(C(=O)C(=O)O2)C3=C(C=CC(=C3)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 63.48%
    Phenolic 44.44%
    Burnt 35.49%
    Spicy 25.99%
    Vanilla 24.43%
    Balsamic 22.35%
    Savory 21.43%
    Caramellic 21.2%
    Bitter 19.97%
    Smoky 19.95%

     

    Flavor
    Bitter 90.67%
    Odorless 29.45%
    Bland 22.39%
    Sweet-like 21.38%
    Lovage 20.3%
    Nitrile 20.09%
    Cedarleaf 19.93%
    Parsley 19.4%
    Very strong 19.11%
    Fenugreek 18.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.91 (neutral)

    Molecular weight
    356.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    906°C

    Flash point

    • 273.76 ˚C est.

  • Synonyms

    • 54707-49-2
    • DTXSID001120596
    • 3-Hydroxy-4-(2,5-dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylene]-2H-pyran-2,5(6H)-dione
    • DB-294317
    • 4-(2,5-Dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylene]-3-hydroxy-2H-pyran-2,5(6H)-dione
    • 4-(2,5-Dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxy-2H-pyran-2,5(6H)-dione
    • 54707-49-2

  • Applications

    3-Hydroxy-4-(2,5-dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylene]-2H-pyran-2,5(6H)-dione (CAS 54707-49-2) is a polyphenolic compound with potential uses as an intermediate in the synthesis of polyphenolic dyes and pigments for inks, coatings, and plastics; it may also serve as an antioxidant/stabilizer in polymer resins and coatings to retard oxidation and degradation. Given its multiple phenolic groups, it is evaluated for colorant applications in cosmetic and personal care formulations at research stages, and can function as a scaffold in medicinal chemistry research to develop polyphenol derivatives. Additional potential roles include use in inks and coatings as a colorant or UV-stabilizing additive, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.62
    methanol 13.69
    isopropanol 13.92
    water 0.19
    ethyl acetate 8.07
    n-propanol 18.94
    acetone 7.37
    n-butanol 8.36
    acetonitrile 2.73
    DMF 83.2
    toluene 0.68
    isobutanol 5.51
    1,4-dioxane 21.8
    methyl acetate 12.59
    THF 92.48
    2-butanone 18.83
    n-pentanol 3.5
    sec-butanol 15.06
    n-hexane 0.02
    ethylene glycol 30.23
    NMP 46.67
    cyclohexane 0.03
    DMSO 133.79
    n-butyl acetate 1.7
    n-octanol 3.7
    chloroform 0.05
    n-propyl acetate 2.43
    acetic acid 14.62
    dichloromethane 0.07
    cyclohexanone 7.9
    propylene glycol 28.53
    isopropyl acetate 4.39
    DMAc 135.13
    2-ethoxyethanol 67.1
    isopentanol 4.66
    n-heptane 0.06
    ethyl formate 3.1
    1,2-dichloroethane 0.24
    n-hexanol 2.14
    2-methoxyethanol 174.14
    isobutyl acetate 0.5
    tetrachloromethane 0.03
    n-pentyl acetate 2.55
    transcutol 29.64
    n-heptanol 3.69
    ethylbenzene 0.34
    MIBK 2.83
    2-propoxyethanol 33.53
    tert-butanol 14.93
    MTBE 5.11
    2-butoxyethanol 16.72
    propionic acid 12.74
    o-xylene 0.7
    formic acid 24.7
    diethyl ether 5.5
    m-xylene 0.46
    p-xylene 0.25
    chlorobenzene 0.11
    dimethyl carbonate 11.12
    n-octane 0.06
    formamide 68.13
    cyclopentanone 23.9
    2-pentanone 7.26
    anisole 3.19
    cyclopentyl methyl ether 8.94
    gamma-butyrolactone 28.52
    1-methoxy-2-propanol 100.61
    pyridine 10.38
    3-pentanone 4.93
    furfural 10.93
    n-dodecane 0.07
    diethylene glycol 39.19
    diisopropyl ether 0.74
    tert-amyl alcohol 15.21
    acetylacetone 10.24
    n-hexadecane 0.09
    acetophenone 2.97
    methyl propionate 15.7
    isopentyl acetate 1.39
    trichloroethylene 0.46
    n-nonanol 3.97
    cyclohexanol 5.0
    benzyl alcohol 4.16
    2-ethylhexanol 1.11
    isooctanol 2.18
    dipropyl ether 3.09
    1,2-dichlorobenzene 0.13
    ethyl lactate 5.74
    propylene carbonate 3.7
    n-methylformamide 36.77
    2-pentanol 5.13
    n-pentane 0.04
    1-propoxy-2-propanol 16.92
    1-methoxy-2-propyl acetate 7.94
    2-(2-methoxypropoxy) propanol 13.35
    mesitylene 0.25
    ε-caprolactone 10.66
    p-cymene 0.32
    epichlorohydrin 21.0
    1,1,1-trichloroethane 0.09
    2-aminoethanol 45.51
    morpholine-4-carbaldehyde 48.16
    sulfolane 40.27
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 19.49
    n-hexyl acetate 3.56
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 19.95
    sec-butyl acetate 1.62
    tert-butyl acetate 5.7
    decalin 0.03
    glycerin 65.17
    diglyme 30.52
    acrylic acid 12.15
    isopropyl myristate 1.68
    n-butyric acid 7.6
    acetyl acetate 2.09
    di(2-ethylhexyl) phthalate 1.52
    ethyl propionate 3.91
    nitromethane 29.25
    1,2-diethoxyethane 6.85
    benzonitrile 0.9
    trioctyl phosphate 1.65
    1-bromopropane 0.2
    gamma-valerolactone 44.1
    n-decanol 2.75
    triethyl phosphate 1.75
    4-methyl-2-pentanol 1.75
    propionitrile 3.75
    vinylene carbonate 2.65
    1,1,2-trichlorotrifluoroethane 19.64
    DMS 3.72
    cumene 0.19
    2-octanol 2.39
    2-hexanone 2.61
    octyl acetate 2.8
    limonene 0.43
    1,2-dimethoxyethane 42.68
    ethyl orthosilicate 1.73
    tributyl phosphate 1.27
    diacetone alcohol 20.27
    N,N-dimethylaniline 2.29
    acrylonitrile 6.09
    aniline 4.16
    1,3-propanediol 47.7
    bromobenzene 0.06
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.63
    2-methyl-cyclohexyl acetate 1.42
    tetrabutyl urea 3.2
    diisobutyl methanol 0.86
    2-phenylethanol 3.18
    styrene 0.32
    dioctyl adipate 2.86
    dimethyl sulfate 18.95
    ethyl butyrate 2.14
    methyl lactate 24.09
    butyl lactate 4.2
    diethyl carbonate 1.5
    propanediol butyl ether 12.02
    triethyl orthoformate 2.68
    p-tert-butyltoluene 0.37
    methyl 4-tert-butylbenzoate 5.67
    morpholine 58.34
    tert-butylamine 3.13
    n-dodecanol 1.79
    dimethoxymethane 62.19
    ethylene carbonate 2.33
    cyrene 12.1
    2-ethoxyethyl acetate 5.85
    2-ethylhexyl acetate 0.88
    1,2,4-trichlorobenzene 0.33
    4-methylpyridine 4.79
    dibutyl ether 2.21
    2,6-dimethyl-4-heptanol 0.86
    DEF 17.99
    dimethyl isosorbide 14.33
    tetrachloroethylene 0.41
    eugenol 6.19
    triacetin 4.48
    span 80 8.2
    1,4-butanediol 11.22
    1,1-dichloroethane 0.09
    2-methyl-1-pentanol 2.36
    methyl formate 15.31
    2-methyl-1-butanol 5.96
    n-decane 0.14
    butyronitrile 1.88
    3,7-dimethyl-1-octanol 1.82
    1-chlorooctane 0.54
    1-chlorotetradecane 0.24
    n-nonane 0.1
    undecane 0.1
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 10.52
    tetrahydropyran 9.65
    tert-amyl methyl ether 6.59
    2,5,8-trioxanonane 23.8
    1-hexene 0.12
    2-isopropoxyethanol 21.26
    2,2,2-trifluoroethanol 5.35
    methyl butyrate 3.78

    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