(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

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  • Identifiers

    CAS number
    127498-36-6

    Molecular formula
    C28H24O12

    SMILES
    COC(=O)/C(=C/C1=CC(=C(C=C1)O)O)/OC2=C(C=C(C=C2)/C=C/C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 69.05%
    Balsamic 25.88%
    Vanilla 25.29%
    Savory 25.05%
    Milky 24.39%
    Burnt 23.09%
    Phenolic 22.7%
    Spicy 19.18%
    Dairy 18.46%
    Cooked 18.23%

     

    Flavor
    Bitter 76.61%
    Odorless 50.88%
    Bland 36.0%
    Very mild 26.5%
    Mild 23.6%
    Sweet-like 22.99%
    Parsley 19.29%
    Nitrile 19.16%
    Ethyl benzoate 19.09%
    Heather 18.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    9.29 (weak base)

    Molecular weight
    552.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1079°C

    Flash point

    • 311.76 ˚C est.

  • Synonyms

    • DTXSID401317422
    • (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
    • 127498-36-6
    • 127498-36-6

  • Applications

    Chemical name: (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid; CAS number: 127498-36-6 is a complex polyphenol-like molecule that is typically used as an intermediate and antioxidant/stabilizer in polymer systems, coatings and specialty chemicals. In cosmetics/personal care, it may function as an antioxidant and stabilizer with potential use in UV-related applications and as a fragrance-related ingredient. It can serve as a building block in the synthesis of polyphenol-based materials, resins and dye-like compounds for industrial manufacturing. In coatings and inks, it may act as an antioxidant/stabilizer to improve formulation longevity. In polymers/plastics, it can serve as an antioxidant stabilizer or crosslinking mediator depending on formulation. In perfumery, it may be evaluated as a fragrance component or odorant. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 253.37
    methanol 181.1
    isopropanol 175.76
    water 1.28
    ethyl acetate 62.22
    n-propanol 193.67
    acetone 470.85
    n-butanol 73.81
    acetonitrile 38.32
    DMF 461.16
    toluene 6.61
    isobutanol 48.05
    1,4-dioxane 341.34
    methyl acetate 101.46
    THF 1457.26
    2-butanone 222.45
    n-pentanol 36.59
    sec-butanol 110.3
    n-hexane 0.52
    ethylene glycol 108.41
    NMP 223.13
    cyclohexane 1.49
    DMSO 2509.37
    n-butyl acetate 4.68
    n-octanol 12.66
    chloroform 9.14
    n-propyl acetate 11.75
    acetic acid 260.5
    dichloromethane 14.42
    cyclohexanone 101.8
    propylene glycol 153.1
    isopropyl acetate 23.37
    DMAc 443.05
    2-ethoxyethanol 262.15
    isopentanol 21.83
    n-heptane 0.61
    ethyl formate 41.09
    1,2-dichloroethane 21.05
    n-hexanol 9.66
    2-methoxyethanol 661.87
    isobutyl acetate 2.13
    tetrachloromethane 1.02
    n-pentyl acetate 9.0
    transcutol 118.78
    n-heptanol 9.76
    ethylbenzene 1.59
    MIBK 16.27
    2-propoxyethanol 81.84
    tert-butanol 94.1
    MTBE 44.57
    2-butoxyethanol 39.92
    propionic acid 102.52
    o-xylene 2.8
    formic acid 169.56
    diethyl ether 82.73
    m-xylene 1.81
    p-xylene 1.37
    chlorobenzene 2.02
    dimethyl carbonate 49.4
    n-octane 0.55
    formamide 311.0
    cyclopentanone 319.61
    2-pentanone 97.41
    anisole 11.33
    cyclopentyl methyl ether 74.11
    gamma-butyrolactone 255.17
    1-methoxy-2-propanol 326.84
    pyridine 99.3
    3-pentanone 54.44
    furfural 65.47
    n-dodecane 0.43
    diethylene glycol 80.18
    diisopropyl ether 4.81
    tert-amyl alcohol 61.66
    acetylacetone 115.81
    n-hexadecane 0.47
    acetophenone 8.97
    methyl propionate 87.49
    isopentyl acetate 2.46
    trichloroethylene 22.77
    n-nonanol 12.64
    cyclohexanol 42.54
    benzyl alcohol 16.22
    2-ethylhexanol 2.13
    isooctanol 4.6
    dipropyl ether 14.67
    1,2-dichlorobenzene 0.81
    ethyl lactate 10.51
    propylene carbonate 21.76
    n-methylformamide 241.03
    2-pentanol 34.12
    n-pentane 1.26
    1-propoxy-2-propanol 36.65
    1-methoxy-2-propyl acetate 13.2
    2-(2-methoxypropoxy) propanol 24.25
    mesitylene 0.71
    ε-caprolactone 65.55
    p-cymene 0.44
    epichlorohydrin 228.62
    1,1,1-trichloroethane 4.46
    2-aminoethanol 174.13
    morpholine-4-carbaldehyde 205.4
    sulfolane 323.14
    2,2,4-trimethylpentane 0.22
    2-methyltetrahydrofuran 232.21
    n-hexyl acetate 11.21
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 49.39
    sec-butyl acetate 5.07
    tert-butyl acetate 17.69
    decalin 0.17
    glycerin 201.94
    diglyme 85.53
    acrylic acid 85.06
    isopropyl myristate 3.88
    n-butyric acid 61.43
    acetyl acetate 17.69
    di(2-ethylhexyl) phthalate 2.24
    ethyl propionate 13.35
    nitromethane 409.93
    1,2-diethoxyethane 33.63
    benzonitrile 3.88
    trioctyl phosphate 2.87
    1-bromopropane 10.11
    gamma-valerolactone 362.59
    n-decanol 8.78
    triethyl phosphate 1.6
    4-methyl-2-pentanol 5.64
    propionitrile 21.68
    vinylene carbonate 15.86
    1,1,2-trichlorotrifluoroethane 81.17
    DMS 7.49
    cumene 0.54
    2-octanol 7.14
    2-hexanone 21.13
    octyl acetate 7.48
    limonene 1.01
    1,2-dimethoxyethane 198.47
    ethyl orthosilicate 1.76
    tributyl phosphate 2.14
    diacetone alcohol 54.44
    N,N-dimethylaniline 5.2
    acrylonitrile 29.04
    aniline 24.43
    1,3-propanediol 243.7
    bromobenzene 1.14
    dibromomethane 7.28
    1,1,2,2-tetrachloroethane 20.91
    2-methyl-cyclohexyl acetate 1.9
    tetrabutyl urea 6.27
    diisobutyl methanol 1.3
    2-phenylethanol 5.28
    styrene 2.1
    dioctyl adipate 5.78
    dimethyl sulfate 63.91
    ethyl butyrate 4.62
    methyl lactate 62.87
    butyl lactate 8.76
    diethyl carbonate 1.98
    propanediol butyl ether 36.11
    triethyl orthoformate 4.09
    p-tert-butyltoluene 0.51
    methyl 4-tert-butylbenzoate 7.47
    morpholine 507.56
    tert-butylamine 20.55
    n-dodecanol 5.93
    dimethoxymethane 403.19
    ethylene carbonate 16.87
    cyrene 25.82
    2-ethoxyethyl acetate 21.15
    2-ethylhexyl acetate 1.44
    1,2,4-trichlorobenzene 1.87
    4-methylpyridine 35.52
    dibutyl ether 11.91
    2,6-dimethyl-4-heptanol 1.3
    DEF 79.91
    dimethyl isosorbide 17.31
    tetrachloroethylene 10.33
    eugenol 7.12
    triacetin 10.02
    span 80 21.63
    1,4-butanediol 64.83
    1,1-dichloroethane 12.28
    2-methyl-1-pentanol 10.94
    methyl formate 161.88
    2-methyl-1-butanol 27.36
    n-decane 0.88
    butyronitrile 15.73
    3,7-dimethyl-1-octanol 3.98
    1-chlorooctane 2.89
    1-chlorotetradecane 1.06
    n-nonane 0.79
    undecane 0.59
    tert-butylcyclohexane 0.1
    cyclooctane 0.42
    cyclopentanol 127.64
    tetrahydropyran 215.39
    tert-amyl methyl ether 28.05
    2,5,8-trioxanonane 55.25
    1-hexene 2.85
    2-isopropoxyethanol 81.96
    2,2,2-trifluoroethanol 57.77
    methyl butyrate 15.8

    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