2,3,8,9-Tetrahydroxybenzo(1,2-b:4,5-b')bisbenzofuran-6,12-dione

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  • Identifiers

    CAS number
    479-64-1

    Molecular formula
    C18H8O8

    SMILES
    C1=C2C(=CC(=C1O)O)OC3=C2C(=O)C4=C(C3=O)C5=CC(=C(C=C5O4)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 66.15%
    Phenolic 37.13%
    Burnt 35.63%
    Savory 17.7%
    Balsamic 17.18%
    Smoky 16.73%
    Spicy 16.07%
    Bitter 15.97%
    Caramellic 15.61%
    Dry 15.59%

     

    Flavor
    Bitter 96.38%
    Odorless 24.92%
    Bland 20.85%
    Sweet-like 20.01%
    Cedarleaf 18.56%
    Very strong 18.24%
    Nitrile 18.22%
    Rotten 18.03%
    Indole 17.96%
    Lovage 17.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.27 (neutral)

    Molecular weight
    352.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    158°C

    Melting point expt.

    • 300 °C

    Flash point

    • 333.65 ˚C est.

  • Synonyms

    • Thelephoric acid
    • GGQ7FB8C8B
    • 479-64-1
    • 2,3,8,9-Tetrahydroxybenzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione
    • 2,3,8,9-Tetrahydroxybenzo(1,2-b:4,5-b')bisbenzofuran-6,12-dione
    • RefChem:908581
    • 6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo(11.7.0.03,11.04,9.014,19)icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
    • CHEMBL3236668
    • Thelephorsaure
    • SCHEMBL29360842
    • CHEBI:144238
    • DTXSID201028792
    • BDBM50008823
    • 2,3,8,9-Tetrahydroxybenzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione, 9CI
    • 2,3,8,9-Tetrahydroxybenzo[b][1]benzofuro[2,3-f][1]benzofuran-6,12-dione
    • Benzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione, 2,3,8,9-tetrahydroxy-
    • 6,7,16,17-Tetrakis(oxidanyl)-10,20-dioxapentacyclo(11.7.0.03,11.04,9.014,19)icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
    • 479-64-1

  • Applications

    Chemical name: 2,3,8,9-Tetrahydroxybenzo(1,2-b:4,5-b')bisbenzofuran-6,12-dione; CAS number: 479-64-1 is a polyhydroxyquinone-like compound primarily used as a pigment dye intermediate for inks, coatings, and specialty plastics; it may also serve as a colorant precursor in cosmetics under regulatory controls; its phenolic and quinone functionality enable roles as a stabilizer or antioxidant in polymer formulations; it can act as a metal chelating agent in cleaning formulations or coatings; and it is commonly evaluated as an intermediate in organic synthesis for advanced materials and dye chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.44
    methanol 0.96
    isopropanol 1.46
    water 0.03
    ethyl acetate 3.68
    n-propanol 1.64
    acetone 2.47
    n-butanol 1.55
    acetonitrile 0.92
    DMF 27.98
    toluene 0.32
    isobutanol 0.96
    1,4-dioxane 10.7
    methyl acetate 4.4
    THF 27.15
    2-butanone 7.08
    n-pentanol 0.8
    sec-butanol 2.05
    n-hexane 0.01
    ethylene glycol 2.33
    NMP 24.0
    cyclohexane 0.03
    DMSO 39.17
    n-butyl acetate 3.52
    n-octanol 2.27
    chloroform 0.06
    n-propyl acetate 2.47
    acetic acid 2.7
    dichloromethane 0.08
    cyclohexanone 8.31
    propylene glycol 1.79
    isopropyl acetate 3.14
    DMAc 57.17
    2-ethoxyethanol 8.54
    isopentanol 1.46
    n-heptane 0.03
    ethyl formate 1.97
    1,2-dichloroethane 0.21
    n-hexanol 0.96
    2-methoxyethanol 19.93
    isobutyl acetate 0.76
    tetrachloromethane 0.02
    n-pentyl acetate 3.6
    transcutol 14.18
    n-heptanol 1.61
    ethylbenzene 0.22
    MIBK 2.07
    2-propoxyethanol 10.96
    tert-butanol 1.81
    MTBE 1.83
    2-butoxyethanol 7.37
    propionic acid 3.02
    o-xylene 0.39
    formic acid 2.86
    diethyl ether 1.64
    m-xylene 0.24
    p-xylene 0.25
    chlorobenzene 0.09
    dimethyl carbonate 4.1
    n-octane 0.04
    formamide 7.86
    cyclopentanone 13.32
    2-pentanone 3.95
    anisole 1.23
    cyclopentyl methyl ether 4.61
    gamma-butyrolactone 15.75
    1-methoxy-2-propanol 13.51
    pyridine 5.13
    3-pentanone 3.12
    furfural 7.37
    n-dodecane 0.07
    diethylene glycol 9.76
    diisopropyl ether 0.46
    tert-amyl alcohol 2.68
    acetylacetone 6.04
    n-hexadecane 0.09
    acetophenone 2.09
    methyl propionate 5.52
    isopentyl acetate 2.6
    trichloroethylene 0.31
    n-nonanol 2.7
    cyclohexanol 2.47
    benzyl alcohol 1.47
    2-ethylhexanol 0.87
    isooctanol 1.18
    dipropyl ether 1.83
    1,2-dichlorobenzene 0.09
    ethyl lactate 2.73
    propylene carbonate 3.67
    n-methylformamide 7.91
    2-pentanol 1.2
    n-pentane 0.02
    1-propoxy-2-propanol 8.59
    1-methoxy-2-propyl acetate 7.86
    2-(2-methoxypropoxy) propanol 7.77
    mesitylene 0.15
    ε-caprolactone 11.86
    p-cymene 0.27
    epichlorohydrin 7.97
    1,1,1-trichloroethane 0.09
    2-aminoethanol 2.96
    morpholine-4-carbaldehyde 29.79
    sulfolane 24.32
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 8.34
    n-hexyl acetate 4.82
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 9.67
    sec-butyl acetate 1.95
    tert-butyl acetate 3.96
    decalin 0.03
    glycerin 7.13
    diglyme 17.36
    acrylic acid 2.92
    isopropyl myristate 2.46
    n-butyric acid 3.31
    acetyl acetate 1.43
    di(2-ethylhexyl) phthalate 1.35
    ethyl propionate 3.22
    nitromethane 8.7
    1,2-diethoxyethane 5.09
    benzonitrile 0.79
    trioctyl phosphate 1.68
    1-bromopropane 0.17
    gamma-valerolactone 31.32
    n-decanol 1.95
    triethyl phosphate 2.01
    4-methyl-2-pentanol 0.74
    propionitrile 1.38
    vinylene carbonate 2.63
    1,1,2-trichlorotrifluoroethane 6.47
    DMS 4.01
    cumene 0.13
    2-octanol 1.6
    2-hexanone 2.46
    octyl acetate 3.21
    limonene 0.46
    1,2-dimethoxyethane 16.38
    ethyl orthosilicate 1.75
    tributyl phosphate 1.78
    diacetone alcohol 8.84
    N,N-dimethylaniline 1.01
    acrylonitrile 2.15
    aniline 1.32
    1,3-propanediol 5.8
    bromobenzene 0.06
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.47
    2-methyl-cyclohexyl acetate 1.83
    tetrabutyl urea 4.25
    diisobutyl methanol 0.75
    2-phenylethanol 1.58
    styrene 0.17
    dioctyl adipate 2.77
    dimethyl sulfate 8.86
    ethyl butyrate 2.99
    methyl lactate 6.56
    butyl lactate 3.91
    diethyl carbonate 1.82
    propanediol butyl ether 5.37
    triethyl orthoformate 3.33
    p-tert-butyltoluene 0.27
    methyl 4-tert-butylbenzoate 3.42
    morpholine 17.19
    tert-butylamine 0.5
    n-dodecanol 1.38
    dimethoxymethane 12.33
    ethylene carbonate 2.78
    cyrene 5.54
    2-ethoxyethyl acetate 5.6
    2-ethylhexyl acetate 2.0
    1,2,4-trichlorobenzene 0.25
    4-methylpyridine 3.35
    dibutyl ether 2.52
    2,6-dimethyl-4-heptanol 0.75
    DEF 12.86
    dimethyl isosorbide 8.89
    tetrachloroethylene 0.28
    eugenol 3.55
    triacetin 3.77
    span 80 4.86
    1,4-butanediol 1.55
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.84
    methyl formate 3.82
    2-methyl-1-butanol 1.5
    n-decane 0.13
    butyronitrile 1.08
    3,7-dimethyl-1-octanol 1.37
    1-chlorooctane 0.46
    1-chlorotetradecane 0.23
    n-nonane 0.09
    undecane 0.1
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 2.74
    tetrahydropyran 5.44
    tert-amyl methyl ether 2.72
    2,5,8-trioxanonane 13.13
    1-hexene 0.08
    2-isopropoxyethanol 4.54
    2,2,2-trifluoroethanol 1.77
    methyl butyrate 4.03

    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