6H-Dibenzo(b,d)pyran-6-one, 3,4,8,9-tetrahydroxy-

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  • Identifiers

    CAS number
    131086-98-1

    Molecular formula
    C13H8O6

    SMILES
    C1=CC(=C(C2=C1C3=CC(=C(C=C3C(=O)O2)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 60.82%
    Phenolic 55.39%
    Burnt 41.99%
    Smoky 25.38%
    Medicinal 22.59%
    Balsamic 19.56%
    Spicy 19.25%
    Savory 18.38%
    Vanilla 16.21%
    Dry 16.12%

     

    Flavor
    Bitter 91.84%
    Odorless 23.86%
    Sweet-like 21.08%
    Mild 20.41%
    Very strong 19.82%
    Rotten 19.69%
    Eugenol 19.53%
    Indole 19.35%
    Nitrile 19.16%
    Curry 19.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.82 (weak base)

    Molecular weight
    260.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    549°C

    Flash point

    • 270.84 ˚C est.

  • Synonyms

    • Urolithin D
    • 131086-98-1
    • 3,4,8,9-Tetrahydroxybenzo[c]chromen-6-one
    • JVT9VXW2DJ
    • 6H-Dibenzo(b,d)pyran-6-one, 3,4,8,9-tetrahydroxy-
    • DTXSID70156886
    • 6H-Dibenzo[b,d]pyran-6-one, 3,4,8,9-tetrahydroxy-
    • 3,4,8,9-tetrahydroxybenzo(c)chromen-6-one
    • RefChem:914108
    • DTXCID7079377
    • 3,4,8,9-Tetrahydroxy-6H-benzo[c]chromen-6-one
    • CHEMBL6338
    • 3,4,8,9-tetrahydroxy-6h-dibenzo[b,d]pyran-6-one
    • Urolithin-D
    • 3,4,8,9-Tetrahydroxyurolithin; 3,4,8,9-Tetrahydroxy-6H-dibenzo[b,d]pyran-6-one
    • orb1983283
    • SCHEMBL7980209
    • 3,4,8,9-Tetrahydroxyurolithin
    • SCHEMBL29370098
    • CHEBI:174390
    • GFA08698
    • BDBM50215545
    • AT39292
    • DA-58912
    • HY-133178
    • CS-0113121
    • 3,4,8,9-Tetrakis(oxidanyl)benzo(c)chromen-6-one
    • 131086-98-1

  • Applications

    6H-Dibenzo(b,d)pyran-6-one, 3,4,8,9-tetrahydroxy- (CAS 131086-98-1) is a polyphenolic core with a dibenzo-pyranone framework that is commonly used as a building block and intermediate in a range of industrial applications. In practice, it is evaluated as an intermediate for the synthesis of dyes and pigments used in coatings, inks, textiles and plastics; it can function as an antioxidant and stabilizer additive in polymers, paints, and formulations; it serves as a building block for pharmaceutical and agrochemical syntheses; in cosmetics and personal care, it may be used as an antioxidant and stabilizer; and it is studied for potential use as a component of functional materials and advanced polymer systems in electronics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.99
    methanol 5.61
    isopropanol 5.61
    water 0.33
    ethyl acetate 2.54
    n-propanol 5.44
    acetone 0.92
    n-butanol 4.14
    acetonitrile 0.46
    DMF 28.74
    toluene 0.38
    isobutanol 2.28
    1,4-dioxane 6.6
    methyl acetate 2.21
    THF 23.39
    2-butanone 2.97
    n-pentanol 2.12
    sec-butanol 5.32
    n-hexane 0.02
    ethylene glycol 14.31
    NMP 24.27
    cyclohexane 0.03
    DMSO 30.67
    n-butyl acetate 2.19
    n-octanol 4.3
    chloroform 0.0
    n-propyl acetate 1.44
    acetic acid 2.11
    dichloromethane 0.01
    cyclohexanone 2.22
    propylene glycol 8.41
    isopropyl acetate 2.99
    DMAc 54.49
    2-ethoxyethanol 24.29
    isopentanol 3.81
    n-heptane 0.18
    ethyl formate 0.93
    1,2-dichloroethane 0.03
    n-hexanol 2.67
    2-methoxyethanol 57.51
    isobutyl acetate 0.4
    tetrachloromethane 0.0
    n-pentyl acetate 4.18
    transcutol 38.02
    n-heptanol 5.38
    ethylbenzene 0.34
    MIBK 2.23
    2-propoxyethanol 23.87
    tert-butanol 9.79
    MTBE 3.3
    2-butoxyethanol 19.05
    propionic acid 2.84
    o-xylene 0.79
    formic acid 7.67
    diethyl ether 2.46
    m-xylene 0.53
    p-xylene 0.23
    chlorobenzene 0.04
    dimethyl carbonate 4.41
    n-octane 0.14
    formamide 23.5
    cyclopentanone 5.14
    2-pentanone 2.6
    anisole 2.4
    cyclopentyl methyl ether 5.42
    gamma-butyrolactone 8.09
    1-methoxy-2-propanol 43.0
    pyridine 3.09
    3-pentanone 1.82
    furfural 5.57
    n-dodecane 0.15
    diethylene glycol 32.39
    diisopropyl ether 0.98
    tert-amyl alcohol 8.58
    acetylacetone 4.0
    n-hexadecane 0.17
    acetophenone 2.85
    methyl propionate 4.78
    isopentyl acetate 2.16
    trichloroethylene 0.03
    n-nonanol 4.83
    cyclohexanol 3.4
    benzyl alcohol 3.22
    2-ethylhexanol 1.94
    isooctanol 3.82
    dipropyl ether 3.74
    1,2-dichlorobenzene 0.07
    ethyl lactate 4.3
    propylene carbonate 2.01
    n-methylformamide 9.56
    2-pentanol 3.71
    n-pentane 0.04
    1-propoxy-2-propanol 17.51
    1-methoxy-2-propyl acetate 8.67
    2-(2-methoxypropoxy) propanol 15.16
    mesitylene 0.44
    ε-caprolactone 4.53
    p-cymene 0.96
    epichlorohydrin 4.13
    1,1,1-trichloroethane 0.01
    2-aminoethanol 17.01
    morpholine-4-carbaldehyde 26.77
    sulfolane 14.34
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 7.63
    n-hexyl acetate 4.57
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 22.73
    sec-butyl acetate 1.39
    tert-butyl acetate 5.4
    decalin 0.05
    glycerin 30.26
    diglyme 30.35
    acrylic acid 3.16
    isopropyl myristate 2.62
    n-butyric acid 2.77
    acetyl acetate 0.92
    di(2-ethylhexyl) phthalate 2.39
    ethyl propionate 2.22
    nitromethane 3.61
    1,2-diethoxyethane 8.09
    benzonitrile 0.73
    trioctyl phosphate 2.4
    1-bromopropane 0.04
    gamma-valerolactone 13.37
    n-decanol 3.62
    triethyl phosphate 2.13
    4-methyl-2-pentanol 2.22
    propionitrile 0.88
    vinylene carbonate 1.14
    1,1,2-trichlorotrifluoroethane 5.86
    DMS 3.49
    cumene 0.32
    2-octanol 3.85
    2-hexanone 1.37
    octyl acetate 3.5
    limonene 1.1
    1,2-dimethoxyethane 20.0
    ethyl orthosilicate 2.28
    tributyl phosphate 1.79
    diacetone alcohol 16.39
    N,N-dimethylaniline 3.09
    acrylonitrile 1.39
    aniline 2.37
    1,3-propanediol 21.15
    bromobenzene 0.02
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.07
    2-methyl-cyclohexyl acetate 1.98
    tetrabutyl urea 4.59
    diisobutyl methanol 2.23
    2-phenylethanol 4.06
    styrene 0.26
    dioctyl adipate 3.26
    dimethyl sulfate 8.01
    ethyl butyrate 2.41
    methyl lactate 12.2
    butyl lactate 5.53
    diethyl carbonate 1.56
    propanediol butyl ether 15.08
    triethyl orthoformate 3.18
    p-tert-butyltoluene 1.15
    methyl 4-tert-butylbenzoate 8.26
    morpholine 17.31
    tert-butylamine 2.71
    n-dodecanol 2.53
    dimethoxymethane 22.54
    ethylene carbonate 1.09
    cyrene 11.02
    2-ethoxyethyl acetate 7.86
    2-ethylhexyl acetate 1.5
    1,2,4-trichlorobenzene 0.17
    4-methylpyridine 2.05
    dibutyl ether 2.68
    2,6-dimethyl-4-heptanol 2.23
    DEF 10.16
    dimethyl isosorbide 16.28
    tetrachloroethylene 0.06
    eugenol 8.52
    triacetin 5.34
    span 80 10.1
    1,4-butanediol 5.94
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 2.14
    methyl formate 3.18
    2-methyl-1-butanol 3.55
    n-decane 0.26
    butyronitrile 0.67
    3,7-dimethyl-1-octanol 3.03
    1-chlorooctane 0.61
    1-chlorotetradecane 0.34
    n-nonane 0.19
    undecane 0.2
    tert-butylcyclohexane 0.04
    cyclooctane 0.05
    cyclopentanol 4.21
    tetrahydropyran 2.95
    tert-amyl methyl ether 5.0
    2,5,8-trioxanonane 24.25
    1-hexene 0.07
    2-isopropoxyethanol 12.58
    2,2,2-trifluoroethanol 1.86
    methyl butyrate 2.01

    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