(2R,3R)-2-[(3aS,3bS,8aS)-3-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,6,8,8a-tetrahydro-5,7,8a-trihydroxy-1,6,8-trioxocyclopent[a]inden-3b(1H)-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

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  • Identifiers

    CAS number
    201998-49-4

    Molecular formula
    C37H28O18

    SMILES
    C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)[C@]4([C@@H]3[C@]5(C=C(C(=O)C(=C5C4=O)O)O)[C@@H]6[C@@H](CC7=C(C=C(C=C7O6)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 80.56%
    Phenolic 23.2%
    Burnt 20.95%
    Savory 19.23%
    Spicy 16.83%
    Bitter 16.71%
    Milky 15.94%
    Vanilla 15.07%
    Balsamic 14.38%
    Clean 13.15%

     

    Flavor
    Bitter 94.55%
    Odorless 27.59%
    Bland 27.54%
    Sweet-like 21.49%
    Cedarleaf 19.19%
    Lovage 18.44%
    Nitrile 18.07%
    Parsley 17.93%
    Very mild 17.45%
    Ripe apricot 17.3%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    5.02 (weak acid)

    Molecular weight
    760.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6240°C

    Flash point

    • 319.14 ˚C est.

  • Synonyms

    • DTXSID701098037
    • (2R,3R)-2-[(3aS,3bS,8aS)-3-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,6,8,8a-tetrahydro-5,7,8a-trihydroxy-1,6,8-trioxocyclopent[a]inden-3b(1H)-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
    • 201998-49-4
    • 201998-49-4

  • Applications

    (2R,3R)-2-[(3aS,3bS,8aS)-3-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,6,8,8a-tetrahydro-5,7,8a-trihydroxy-1,6,8-trioxocyclopent[a]inden-3b(1H)-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, CAS 201998-49-4. This polyphenolic ester is commonly evaluated as an intermediate in organic synthesis; due to its polyphenolic framework, it may serve as an antioxidant and chelating agent in cosmetics and personal care formulations, a stabilizer/antioxidant additive in polymers and plastics, and a stabilizer in coatings and inks; it may also be considered for cleaning formulations and household products, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.29
    methanol 11.07
    isopropanol 0.7
    water 0.06
    ethyl acetate 1.66
    n-propanol 1.85
    acetone 2.35
    n-butanol 0.94
    acetonitrile 0.98
    DMF 94.2
    toluene 0.11
    isobutanol 0.47
    1,4-dioxane 8.34
    methyl acetate 2.8
    THF 13.93
    2-butanone 2.77
    n-pentanol 0.29
    sec-butanol 0.59
    n-hexane 0.0
    ethylene glycol 10.43
    NMP 50.81
    cyclohexane 0.01
    DMSO 54.72
    n-butyl acetate 0.53
    n-octanol 0.33
    chloroform 0.51
    n-propyl acetate 0.73
    acetic acid 19.38
    dichloromethane 0.76
    cyclohexanone 2.09
    propylene glycol 9.99
    isopropyl acetate 0.62
    DMAc 52.61
    2-ethoxyethanol 14.59
    isopentanol 0.31
    n-heptane 0.01
    ethyl formate 3.63
    1,2-dichloroethane 0.48
    n-hexanol 0.15
    2-methoxyethanol 64.74
    isobutyl acetate 0.17
    tetrachloromethane 0.04
    n-pentyl acetate 0.67
    transcutol 11.07
    n-heptanol 0.34
    ethylbenzene 0.03
    MIBK 0.33
    2-propoxyethanol 9.58
    tert-butanol 0.31
    MTBE 0.23
    2-butoxyethanol 5.12
    propionic acid 4.66
    o-xylene 0.06
    formic acid 40.31
    diethyl ether 0.61
    m-xylene 0.05
    p-xylene 0.03
    chlorobenzene 0.08
    dimethyl carbonate 6.56
    n-octane 0.01
    formamide 40.13
    cyclopentanone 7.47
    2-pentanone 1.27
    anisole 0.44
    cyclopentyl methyl ether 1.12
    gamma-butyrolactone 17.26
    1-methoxy-2-propanol 25.09
    pyridine 3.72
    3-pentanone 0.97
    furfural 15.07
    n-dodecane 0.0
    diethylene glycol 16.6
    diisopropyl ether 0.05
    tert-amyl alcohol 0.33
    acetylacetone 3.37
    n-hexadecane 0.01
    acetophenone 0.63
    methyl propionate 3.91
    isopentyl acetate 0.28
    trichloroethylene 1.42
    n-nonanol 0.35
    cyclohexanol 0.31
    benzyl alcohol 0.66
    2-ethylhexanol 0.09
    isooctanol 0.18
    dipropyl ether 0.42
    1,2-dichlorobenzene 0.08
    ethyl lactate 2.39
    propylene carbonate 3.78
    n-methylformamide 36.05
    2-pentanol 0.27
    n-pentane 0.01
    1-propoxy-2-propanol 4.5
    1-methoxy-2-propyl acetate 2.71
    2-(2-methoxypropoxy) propanol 3.45
    mesitylene 0.02
    ε-caprolactone 3.86
    p-cymene 0.03
    epichlorohydrin 10.87
    1,1,1-trichloroethane 0.08
    2-aminoethanol 10.74
    morpholine-4-carbaldehyde 60.41
    sulfolane 28.96
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.72
    n-hexyl acetate 0.7
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.26
    sec-butyl acetate 0.27
    tert-butyl acetate 0.49
    decalin 0.0
    glycerin 42.78
    diglyme 12.44
    acrylic acid 9.61
    isopropyl myristate 0.18
    n-butyric acid 3.72
    acetyl acetate 1.21
    di(2-ethylhexyl) phthalate 0.31
    ethyl propionate 0.96
    nitromethane 37.95
    1,2-diethoxyethane 1.36
    benzonitrile 0.29
    trioctyl phosphate 0.28
    1-bromopropane 0.12
    gamma-valerolactone 46.08
    n-decanol 0.2
    triethyl phosphate 0.43
    4-methyl-2-pentanol 0.09
    propionitrile 0.87
    vinylene carbonate 4.76
    1,1,2-trichlorotrifluoroethane 23.26
    DMS 1.29
    cumene 0.02
    2-octanol 0.16
    2-hexanone 0.44
    octyl acetate 0.39
    limonene 0.04
    1,2-dimethoxyethane 14.55
    ethyl orthosilicate 0.34
    tributyl phosphate 0.26
    diacetone alcohol 2.4
    N,N-dimethylaniline 0.3
    acrylonitrile 2.66
    aniline 0.48
    1,3-propanediol 11.15
    bromobenzene 0.05
    dibromomethane 0.2
    1,1,2,2-tetrachloroethane 0.98
    2-methyl-cyclohexyl acetate 0.28
    tetrabutyl urea 0.64
    diisobutyl methanol 0.05
    2-phenylethanol 0.36
    styrene 0.05
    dioctyl adipate 0.54
    dimethyl sulfate 13.02
    ethyl butyrate 0.73
    methyl lactate 13.34
    butyl lactate 1.75
    diethyl carbonate 0.5
    propanediol butyl ether 5.52
    triethyl orthoformate 0.78
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 1.11
    morpholine 14.38
    tert-butylamine 0.06
    n-dodecanol 0.12
    dimethoxymethane 27.99
    ethylene carbonate 2.87
    cyrene 6.25
    2-ethoxyethyl acetate 2.45
    2-ethylhexyl acetate 0.2
    1,2,4-trichlorobenzene 0.16
    4-methylpyridine 1.28
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.05
    DEF 5.42
    dimethyl isosorbide 5.22
    tetrachloroethylene 0.61
    eugenol 1.7
    triacetin 1.99
    span 80 2.88
    1,4-butanediol 2.16
    1,1-dichloroethane 0.15
    2-methyl-1-pentanol 0.13
    methyl formate 23.96
    2-methyl-1-butanol 0.4
    n-decane 0.01
    butyronitrile 0.5
    3,7-dimethyl-1-octanol 0.12
    1-chlorooctane 0.05
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.84
    tetrahydropyran 1.28
    tert-amyl methyl ether 0.28
    2,5,8-trioxanonane 7.1
    1-hexene 0.02
    2-isopropoxyethanol 3.48
    2,2,2-trifluoroethanol 6.53
    methyl butyrate 1.45

    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