Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-((1R)-6'-(3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2',3',4,4',5,6-hexahydroxy(1,1'-biphenyl)-2-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester

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  • Identifiers

    CAS number
    144207-59-0

    Molecular formula
    C43H36O24

    SMILES
    C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 80.87%
    Phenolic 34.86%
    Burnt 23.89%
    Smoky 18.27%
    Savory 18.06%
    Balsamic 15.82%
    Spicy 14.43%
    Milky 14.31%
    Vanilla 14.21%
    Bitter 13.82%

     

    Flavor
    Bitter 89.55%
    Odorless 36.88%
    Bland 34.21%
    Sweet-like 24.89%
    Cedarleaf 19.89%
    Parsley 19.09%
    Eugenol 18.88%
    Lovage 18.79%
    Nitrile 18.74%
    Rotten 18.37%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.35 (weak base)

    Molecular weight
    936.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6607°C

    Flash point

    • 335.43 ˚C est.

  • Synonyms

    • 144207-59-0
    • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-((1R)-6'-(3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2',3',4,4',5,6-hexahydroxy(1,1'-biphenyl)-2-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
    • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(1R)-6'-[3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy[1,1'-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
    • RefChem:326979
    • Theaflavonin
    • CHEBI:184420
    • DTXSID901098152
    • [2-[2-[6-[5,7-dihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
    • 2-[6'-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
    • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(1R)-6a(2)-[3-(I(2)-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2a(2),3a(2),4,4a(2),5,6-hexahydroxy[1,1a(2)-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
    • 144207-59-0

  • Applications

    Chemical name: Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-((1R)-6'-(3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2',3',4,4',5,6-hexahydroxy(1,1'-biphenyl)-2-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester; CAS number: 144207-59-0. The compound is of interest as a polyphenolic glycoside ester with potential antioxidant activity and is commonly evaluated as an intermediate or functional additive in cosmetics/personal care, pharmaceutical/nutraceutical research, and polymer/coating formulations, where it can serve as an antioxidant or stabilizer; it may also be explored in food-contact packaging or processing aids to help retard oxidative degradation, subject to regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.68
    methanol 4.62
    isopropanol 0.87
    water 0.04
    ethyl acetate 0.27
    n-propanol 2.13
    acetone 0.48
    n-butanol 0.84
    acetonitrile 0.12
    DMF 23.72
    toluene 0.04
    isobutanol 0.44
    1,4-dioxane 4.06
    methyl acetate 0.6
    THF 6.75
    2-butanone 0.89
    n-pentanol 0.26
    sec-butanol 0.83
    n-hexane 0.0
    ethylene glycol 9.55
    NMP 19.07
    cyclohexane 0.0
    DMSO 19.94
    n-butyl acetate 0.11
    n-octanol 0.32
    chloroform 0.06
    n-propyl acetate 0.13
    acetic acid 5.99
    dichloromethane 0.09
    cyclohexanone 0.75
    propylene glycol 13.71
    isopropyl acetate 0.13
    DMAc 18.83
    2-ethoxyethanol 10.26
    isopentanol 0.24
    n-heptane 0.01
    ethyl formate 0.67
    1,2-dichloroethane 0.08
    n-hexanol 0.11
    2-methoxyethanol 40.41
    isobutyl acetate 0.04
    tetrachloromethane 0.01
    n-pentyl acetate 0.31
    transcutol 11.59
    n-heptanol 0.32
    ethylbenzene 0.01
    MIBK 0.09
    2-propoxyethanol 5.06
    tert-butanol 0.28
    MTBE 0.14
    2-butoxyethanol 3.79
    propionic acid 2.24
    o-xylene 0.02
    formic acid 15.09
    diethyl ether 0.26
    m-xylene 0.02
    p-xylene 0.01
    chlorobenzene 0.01
    dimethyl carbonate 1.09
    n-octane 0.0
    formamide 11.9
    cyclopentanone 2.5
    2-pentanone 0.36
    anisole 0.1
    cyclopentyl methyl ether 0.46
    gamma-butyrolactone 4.43
    1-methoxy-2-propanol 18.28
    pyridine 1.19
    3-pentanone 0.26
    furfural 3.7
    n-dodecane 0.0
    diethylene glycol 9.1
    diisopropyl ether 0.02
    tert-amyl alcohol 0.37
    acetylacetone 0.59
    n-hexadecane 0.0
    acetophenone 0.13
    methyl propionate 0.87
    isopentyl acetate 0.07
    trichloroethylene 0.16
    n-nonanol 0.32
    cyclohexanol 0.3
    benzyl alcohol 0.28
    2-ethylhexanol 0.05
    isooctanol 0.16
    dipropyl ether 0.17
    1,2-dichlorobenzene 0.01
    ethyl lactate 0.74
    propylene carbonate 0.66
    n-methylformamide 9.91
    2-pentanol 0.26
    n-pentane 0.0
    1-propoxy-2-propanol 2.63
    1-methoxy-2-propyl acetate 0.74
    2-(2-methoxypropoxy) propanol 2.38
    mesitylene 0.01
    ε-caprolactone 1.29
    p-cymene 0.01
    epichlorohydrin 2.97
    1,1,1-trichloroethane 0.01
    2-aminoethanol 10.56
    morpholine-4-carbaldehyde 28.72
    sulfolane 9.36
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.03
    n-hexyl acetate 0.35
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.49
    sec-butyl acetate 0.06
    tert-butyl acetate 0.13
    decalin 0.0
    glycerin 43.83
    diglyme 7.68
    acrylic acid 3.79
    isopropyl myristate 0.07
    n-butyric acid 1.25
    acetyl acetate 0.12
    di(2-ethylhexyl) phthalate 0.13
    ethyl propionate 0.15
    nitromethane 5.98
    1,2-diethoxyethane 0.72
    benzonitrile 0.06
    trioctyl phosphate 0.13
    1-bromopropane 0.03
    gamma-valerolactone 17.36
    n-decanol 0.18
    triethyl phosphate 0.08
    4-methyl-2-pentanol 0.06
    propionitrile 0.17
    vinylene carbonate 0.68
    1,1,2-trichlorotrifluoroethane 9.2
    DMS 0.33
    cumene 0.01
    2-octanol 0.18
    2-hexanone 0.13
    octyl acetate 0.19
    limonene 0.02
    1,2-dimethoxyethane 6.02
    ethyl orthosilicate 0.08
    tributyl phosphate 0.09
    diacetone alcohol 1.14
    N,N-dimethylaniline 0.08
    acrylonitrile 0.41
    aniline 0.24
    1,3-propanediol 10.71
    bromobenzene 0.01
    dibromomethane 0.03
    1,1,2,2-tetrachloroethane 0.17
    2-methyl-cyclohexyl acetate 0.06
    tetrabutyl urea 0.26
    diisobutyl methanol 0.03
    2-phenylethanol 0.13
    styrene 0.01
    dioctyl adipate 0.2
    dimethyl sulfate 2.51
    ethyl butyrate 0.12
    methyl lactate 4.75
    butyl lactate 0.99
    diethyl carbonate 0.08
    propanediol butyl ether 5.77
    triethyl orthoformate 0.21
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.48
    morpholine 9.82
    tert-butylamine 0.06
    n-dodecanol 0.1
    dimethoxymethane 8.32
    ethylene carbonate 0.44
    cyrene 2.91
    2-ethoxyethyl acetate 1.06
    2-ethylhexyl acetate 0.05
    1,2,4-trichlorobenzene 0.02
    4-methylpyridine 0.38
    dibutyl ether 0.14
    2,6-dimethyl-4-heptanol 0.03
    DEF 1.65
    dimethyl isosorbide 2.0
    tetrachloroethylene 0.11
    eugenol 0.74
    triacetin 0.78
    span 80 2.57
    1,4-butanediol 1.91
    1,1-dichloroethane 0.03
    2-methyl-1-pentanol 0.11
    methyl formate 5.26
    2-methyl-1-butanol 0.35
    n-decane 0.01
    butyronitrile 0.11
    3,7-dimethyl-1-octanol 0.09
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.82
    tetrahydropyran 0.8
    tert-amyl methyl ether 0.18
    2,5,8-trioxanonane 4.67
    1-hexene 0.01
    2-isopropoxyethanol 2.22
    2,2,2-trifluoroethanol 1.9
    methyl butyrate 0.26

    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