[(2R,3R)-5,7-dihydroxy-6-[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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  • Identifiers

    CAS number
    121795-67-3

    Molecular formula
    C44H36O22

    SMILES
    C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H](C3=CC(=C(C(=C3)O)O)O)[C@@H](CC4=C(C=C(C=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 78.34%
    Phenolic 37.18%
    Burnt 23.54%
    Balsamic 17.73%
    Smoky 17.58%
    Savory 16.4%
    Spicy 16.37%
    Medicinal 13.86%
    Bitter 12.84%
    Milky 12.23%

     

    Flavor
    Bitter 93.67%
    Odorless 37.15%
    Bland 34.01%
    Sweet-like 23.38%
    Cedarleaf 19.88%
    Nitrile 18.63%
    Parsley 18.61%
    Mild 18.43%
    Lovage 18.38%
    Eugenol 18.31%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    9.5 (weak base)

    Molecular weight
    916.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6125°C

    Flash point

    • 330.02 ˚C est.

  • Synonyms

    • CHEMBL435044
    • DTXSID301098073
    • 121795-67-3
    • Benzoic acid, 3,4,5-trihydroxy-, (1R,2S)-2-[(2R,3R)-3,4-dihydro-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-6-yl]-2-(3,4,5-trihydroxyphenyl)-1-[(2,4,6-trihydroxyphenyl)methyl]ethyl ester
    • 121795-67-3

  • Applications

    The compound [(2R,3R)-5,7-dihydroxy-6-[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CAS 121795-67-3) is primarily evaluated as an antioxidant and stabilizer in cosmetics and personal care formulations and in polymer and coating systems to mitigate oxidative degradation and color fading; it also serves as an intermediate in the synthesis of polyphenolic derivatives for pharmaceutical and agrochemical research and development, and may be explored as a UV-stabilizer or antioxidant additive in coatings and plastics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.87
    methanol 9.55
    isopropanol 2.47
    water 0.05
    ethyl acetate 2.38
    n-propanol 5.41
    acetone 4.5
    n-butanol 2.68
    acetonitrile 0.85
    DMF 84.91
    toluene 0.15
    isobutanol 1.12
    1,4-dioxane 20.7
    methyl acetate 3.28
    THF 48.98
    2-butanone 4.95
    n-pentanol 0.71
    sec-butanol 2.21
    n-hexane 0.01
    ethylene glycol 12.65
    NMP 47.05
    cyclohexane 0.01
    DMSO 122.66
    n-butyl acetate 0.59
    n-octanol 0.95
    chloroform 0.37
    n-propyl acetate 0.8
    acetic acid 20.01
    dichloromethane 0.55
    cyclohexanone 3.42
    propylene glycol 17.82
    isopropyl acetate 1.07
    DMAc 61.77
    2-ethoxyethanol 37.61
    isopentanol 0.78
    n-heptane 0.01
    ethyl formate 4.22
    1,2-dichloroethane 0.5
    n-hexanol 0.32
    2-methoxyethanol 139.08
    isobutyl acetate 0.17
    tetrachloromethane 0.04
    n-pentyl acetate 1.16
    transcutol 30.11
    n-heptanol 0.84
    ethylbenzene 0.04
    MIBK 0.58
    2-propoxyethanol 17.59
    tert-butanol 1.13
    MTBE 0.86
    2-butoxyethanol 10.9
    propionic acid 5.13
    o-xylene 0.08
    formic acid 29.03
    diethyl ether 1.69
    m-xylene 0.06
    p-xylene 0.03
    chlorobenzene 0.06
    dimethyl carbonate 4.7
    n-octane 0.01
    formamide 35.61
    cyclopentanone 12.58
    2-pentanone 2.48
    anisole 0.66
    cyclopentyl methyl ether 2.41
    gamma-butyrolactone 22.04
    1-methoxy-2-propanol 56.13
    pyridine 5.29
    3-pentanone 1.44
    furfural 14.65
    n-dodecane 0.01
    diethylene glycol 21.02
    diisopropyl ether 0.1
    tert-amyl alcohol 1.25
    acetylacetone 5.0
    n-hexadecane 0.01
    acetophenone 0.62
    methyl propionate 4.53
    isopentyl acetate 0.32
    trichloroethylene 1.08
    n-nonanol 1.02
    cyclohexanol 0.78
    benzyl alcohol 0.88
    2-ethylhexanol 0.14
    isooctanol 0.42
    dipropyl ether 0.83
    1,2-dichlorobenzene 0.04
    ethyl lactate 2.12
    propylene carbonate 3.07
    n-methylformamide 33.2
    2-pentanol 0.78
    n-pentane 0.01
    1-propoxy-2-propanol 8.06
    1-methoxy-2-propyl acetate 3.52
    2-(2-methoxypropoxy) propanol 6.48
    mesitylene 0.02
    ε-caprolactone 5.84
    p-cymene 0.03
    epichlorohydrin 18.48
    1,1,1-trichloroethane 0.09
    2-aminoethanol 19.29
    morpholine-4-carbaldehyde 79.54
    sulfolane 39.18
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 5.78
    n-hexyl acetate 1.42
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 12.88
    sec-butyl acetate 0.34
    tert-butyl acetate 1.03
    decalin 0.0
    glycerin 60.69
    diglyme 27.09
    acrylic acid 7.67
    isopropyl myristate 0.35
    n-butyric acid 5.01
    acetyl acetate 1.08
    di(2-ethylhexyl) phthalate 0.37
    ethyl propionate 1.08
    nitromethane 33.4
    1,2-diethoxyethane 3.83
    benzonitrile 0.22
    trioctyl phosphate 0.39
    1-bromopropane 0.18
    gamma-valerolactone 71.14
    n-decanol 0.58
    triethyl phosphate 0.39
    4-methyl-2-pentanol 0.18
    propionitrile 0.75
    vinylene carbonate 2.9
    1,1,2-trichlorotrifluoroethane 26.04
    DMS 1.21
    cumene 0.02
    2-octanol 0.47
    2-hexanone 0.71
    octyl acetate 0.79
    limonene 0.05
    1,2-dimethoxyethane 34.8
    ethyl orthosilicate 0.37
    tributyl phosphate 0.3
    diacetone alcohol 5.04
    N,N-dimethylaniline 0.39
    acrylonitrile 1.69
    aniline 0.79
    1,3-propanediol 26.79
    bromobenzene 0.03
    dibromomethane 0.18
    1,1,2,2-tetrachloroethane 0.97
    2-methyl-cyclohexyl acetate 0.25
    tetrabutyl urea 0.88
    diisobutyl methanol 0.09
    2-phenylethanol 0.43
    styrene 0.04
    dioctyl adipate 0.81
    dimethyl sulfate 10.76
    ethyl butyrate 0.75
    methyl lactate 12.53
    butyl lactate 2.31
    diethyl carbonate 0.41
    propanediol butyl ether 10.38
    triethyl orthoformate 0.95
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.55
    morpholine 40.99
    tert-butylamine 0.22
    n-dodecanol 0.31
    dimethoxymethane 45.2
    ethylene carbonate 2.07
    cyrene 6.61
    2-ethoxyethyl acetate 4.25
    2-ethylhexyl acetate 0.19
    1,2,4-trichlorobenzene 0.11
    4-methylpyridine 1.73
    dibutyl ether 0.73
    2,6-dimethyl-4-heptanol 0.09
    DEF 8.09
    dimethyl isosorbide 5.75
    tetrachloroethylene 0.5
    eugenol 1.98
    triacetin 2.36
    span 80 5.56
    1,4-butanediol 3.52
    1,1-dichloroethane 0.18
    2-methyl-1-pentanol 0.29
    methyl formate 19.68
    2-methyl-1-butanol 1.07
    n-decane 0.02
    butyronitrile 0.58
    3,7-dimethyl-1-octanol 0.29
    1-chlorooctane 0.12
    1-chlorotetradecane 0.04
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 2.19
    tetrahydropyran 3.95
    tert-amyl methyl ether 0.88
    2,5,8-trioxanonane 15.35
    1-hexene 0.03
    2-isopropoxyethanol 8.22
    2,2,2-trifluoroethanol 6.04
    methyl butyrate 1.63

    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