2-(((2R,3R,6S,7R)-3,7-Bis(3,4-dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6-dihydroxy-5H-furo(3,2-g)(1)benzopyran-2-yl)methyl)-1,3,5-benzenetriol

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  • Identifiers

    CAS number
    76236-90-3

    Molecular formula
    C30H26O11

    SMILES
    C1[C@@H]([C@H](OC2=CC3=C([C@H]([C@H](O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)C(=C21)O)C6=CC(=C(C=C6)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 67.91%
    Phenolic 50.19%
    Burnt 30.0%
    Smoky 26.26%
    Spicy 23.81%
    Vanilla 20.75%
    Medicinal 20.11%
    Savory 19.77%
    Balsamic 17.67%
    Bitter 14.95%

     

    Flavor
    Bitter 93.23%
    Bland 26.89%
    Odorless 25.76%
    Sweet-like 23.07%
    Cedarleaf 20.34%
    Very strong 18.91%
    Parsley 18.89%
    Indole 18.75%
    Eugenol 18.71%
    Lovage 18.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    10.81 (weak base)

    Molecular weight
    562.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3069°C

    Flash point

    • 363.9 ˚C est.

  • Synonyms

    • DTXSID301101315
    • 76236-90-3
    • 2-(((2R,3R,6S,7R)-3,7-Bis(3,4-dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6-dihydroxy-5H-furo(3,2-g)(1)benzopyran-2-yl)methyl)-1,3,5-benzenetriol
    • 2-[[(2R,3R,6S,7R)-3,7-Bis(3,4-dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6-dihydroxy-5H-furo[3,2-g][1]benzopyran-2-yl]methyl]-1,3,5-benzenetriol
    • RefChem:935350
    • GlyTouCan:G47741IJ
    • DTXCID201533012
    • G47741IJ
    • Gambiriin B3
    • SCHEMBL29934384
    • CHEBI:81330
    • C17777
    • Q27155269
    • 76236-90-3

  • Applications

    For the compound 2-(((2R,3R,6S,7R)-3,7-Bis(3,4-dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6-dihydroxy-5H-furo(3,2-g)(1)benzopyran-2-yl)methyl)-1,3,5-benzenetriol (CAS 76236-90-3), practical applications are typically as an intermediate and antioxidant; it may be used as an antioxidant/stabilizer additive in cosmetics and personal care formulations, in polymer, coating, and ink systems to improve oxidative stability, as a building block or precursor for polyphenol-based materials, and as a potential metal-chelating agent in metal-containing formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.58
    methanol 23.16
    isopropanol 5.1
    water 0.11
    ethyl acetate 4.74
    n-propanol 10.37
    acetone 16.72
    n-butanol 5.23
    acetonitrile 2.59
    DMF 112.77
    toluene 0.24
    isobutanol 2.26
    1,4-dioxane 21.27
    methyl acetate 6.59
    THF 72.96
    2-butanone 13.85
    n-pentanol 1.72
    sec-butanol 3.16
    n-hexane 0.01
    ethylene glycol 17.9
    NMP 49.61
    cyclohexane 0.02
    DMSO 227.67
    n-butyl acetate 1.41
    n-octanol 1.61
    chloroform 0.87
    n-propyl acetate 1.95
    acetic acid 52.58
    dichloromethane 0.82
    cyclohexanone 10.61
    propylene glycol 20.31
    isopropyl acetate 2.46
    DMAc 86.29
    2-ethoxyethanol 48.24
    isopentanol 1.66
    n-heptane 0.02
    ethyl formate 8.65
    1,2-dichloroethane 0.88
    n-hexanol 0.78
    2-methoxyethanol 149.07
    isobutyl acetate 0.52
    tetrachloromethane 0.12
    n-pentyl acetate 2.19
    transcutol 26.27
    n-heptanol 1.44
    ethylbenzene 0.08
    MIBK 1.78
    2-propoxyethanol 28.18
    tert-butanol 2.09
    MTBE 0.99
    2-butoxyethanol 13.26
    propionic acid 11.48
    o-xylene 0.13
    formic acid 48.83
    diethyl ether 2.32
    m-xylene 0.12
    p-xylene 0.07
    chlorobenzene 0.15
    dimethyl carbonate 8.75
    n-octane 0.02
    formamide 58.34
    cyclopentanone 30.63
    2-pentanone 7.22
    anisole 0.9
    cyclopentyl methyl ether 3.38
    gamma-butyrolactone 38.96
    1-methoxy-2-propanol 65.71
    pyridine 8.91
    3-pentanone 3.56
    furfural 22.97
    n-dodecane 0.02
    diethylene glycol 32.31
    diisopropyl ether 0.18
    tert-amyl alcohol 1.7
    acetylacetone 13.55
    n-hexadecane 0.02
    acetophenone 1.42
    methyl propionate 8.19
    isopentyl acetate 0.87
    trichloroethylene 2.31
    n-nonanol 1.75
    cyclohexanol 1.48
    benzyl alcohol 1.98
    2-ethylhexanol 0.33
    isooctanol 0.77
    dipropyl ether 1.3
    1,2-dichlorobenzene 0.11
    ethyl lactate 4.89
    propylene carbonate 6.71
    n-methylformamide 53.41
    2-pentanol 1.32
    n-pentane 0.02
    1-propoxy-2-propanol 11.94
    1-methoxy-2-propyl acetate 6.6
    2-(2-methoxypropoxy) propanol 8.02
    mesitylene 0.05
    ε-caprolactone 12.05
    p-cymene 0.07
    epichlorohydrin 26.9
    1,1,1-trichloroethane 0.25
    2-aminoethanol 26.07
    morpholine-4-carbaldehyde 72.97
    sulfolane 60.73
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 7.64
    n-hexyl acetate 2.51
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 14.41
    sec-butyl acetate 0.8
    tert-butyl acetate 2.27
    decalin 0.01
    glycerin 57.75
    diglyme 25.35
    acrylic acid 15.73
    isopropyl myristate 0.77
    n-butyric acid 12.63
    acetyl acetate 3.26
    di(2-ethylhexyl) phthalate 0.96
    ethyl propionate 2.09
    nitromethane 78.65
    1,2-diethoxyethane 4.39
    benzonitrile 0.69
    trioctyl phosphate 1.0
    1-bromopropane 0.3
    gamma-valerolactone 111.84
    n-decanol 1.06
    triethyl phosphate 0.79
    4-methyl-2-pentanol 0.45
    propionitrile 2.23
    vinylene carbonate 6.87
    1,1,2-trichlorotrifluoroethane 40.04
    DMS 2.12
    cumene 0.04
    2-octanol 0.78
    2-hexanone 2.1
    octyl acetate 1.54
    limonene 0.11
    1,2-dimethoxyethane 40.97
    ethyl orthosilicate 0.72
    tributyl phosphate 0.91
    diacetone alcohol 9.82
    N,N-dimethylaniline 0.53
    acrylonitrile 4.85
    aniline 1.32
    1,3-propanediol 41.19
    bromobenzene 0.08
    dibromomethane 0.31
    1,1,2,2-tetrachloroethane 1.77
    2-methyl-cyclohexyl acetate 0.72
    tetrabutyl urea 2.04
    diisobutyl methanol 0.22
    2-phenylethanol 1.18
    styrene 0.09
    dioctyl adipate 1.71
    dimethyl sulfate 16.04
    ethyl butyrate 1.63
    methyl lactate 19.71
    butyl lactate 4.05
    diethyl carbonate 0.88
    propanediol butyl ether 12.91
    triethyl orthoformate 1.66
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 2.51
    morpholine 41.46
    tert-butylamine 0.33
    n-dodecanol 0.63
    dimethoxymethane 53.15
    ethylene carbonate 5.25
    cyrene 11.27
    2-ethoxyethyl acetate 5.98
    2-ethylhexyl acetate 0.51
    1,2,4-trichlorobenzene 0.25
    4-methylpyridine 3.05
    dibutyl ether 0.98
    2,6-dimethyl-4-heptanol 0.22
    DEF 12.74
    dimethyl isosorbide 9.52
    tetrachloroethylene 1.13
    eugenol 3.64
    triacetin 4.1
    span 80 7.39
    1,4-butanediol 7.7
    1,1-dichloroethane 0.42
    2-methyl-1-pentanol 0.7
    methyl formate 33.64
    2-methyl-1-butanol 1.85
    n-decane 0.04
    butyronitrile 1.75
    3,7-dimethyl-1-octanol 0.64
    1-chlorooctane 0.22
    1-chlorotetradecane 0.08
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 3.92
    tetrahydropyran 6.08
    tert-amyl methyl ether 0.95
    2,5,8-trioxanonane 16.02
    1-hexene 0.06
    2-isopropoxyethanol 12.0
    2,2,2-trifluoroethanol 13.55
    methyl butyrate 3.51

    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