4-Succinyl-3,5-dicaffeoylquinic acid

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  • Identifiers

    CAS number
    179761-31-0

    Molecular formula
    C29H28O15

    SMILES
    C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)CCC(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.48%
    Savory 23.13%
    Balsamic 22.21%
    Milky 20.64%
    Burnt 19.95%
    Vanilla 17.4%
    Cooked 17.28%
    Clean 17.16%
    Caramellic 16.23%
    Sour 15.93%

     

    Flavor
    Bitter 55.85%
    Odorless 55.66%
    Very mild 34.67%
    Bland 33.61%
    Mild 25.64%
    Sweet-like 22.96%
    Faint 20.46%
    Yeast 20.27%
    Ethyl benzoate 19.05%
    Nitrile 19.03%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    5.48 (weak acid)

    Molecular weight
    616.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    673°C

    Flash point

    • 324.8 ˚C est.

  • Synonyms

    • 4-Succinyl-3,5-dicaffeoylquinic acid
    • DTXSID501289462
    • (1S,3R,4S,5R)-4-[(3-Carboxypropanoyl)oxy]-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexane-1-carboxylic acid
    • (3R,5R)-4-(3-Carboxypropanoyloxy)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
    • 179761-31-0
    • 179761-31-0

  • Applications

    4-Succinyl-3,5-dicaffeoylquinic acid (CAS 179761-31-0) is a polyphenolic derivative primarily explored as an intermediate in the synthesis of complex phenolic compounds; in cosmetics and personal care, it may function as an antioxidant and stabilizer, and in coatings and inks it is evaluated as an antioxidant additive or functional modifier for materials; in the polymer/plastics industries it can serve as a functional modifier or building block for polyphenol-based materials; it is also used as a research reagent and analytical standard in phenolic chemistry and pharmaceutical development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 293.98
    methanol 284.31
    isopropanol 190.05
    water 4.08
    ethyl acetate 72.74
    n-propanol 184.58
    acetone 678.94
    n-butanol 79.95
    acetonitrile 86.06
    DMF 1087.5
    toluene 3.91
    isobutanol 57.07
    1,4-dioxane 413.69
    methyl acetate 155.51
    THF 1159.02
    2-butanone 268.27
    n-pentanol 45.81
    sec-butanol 106.66
    n-hexane 0.46
    ethylene glycol 160.2
    NMP 511.77
    cyclohexane 0.95
    DMSO 4338.73
    n-butyl acetate 10.71
    n-octanol 14.69
    chloroform 14.18
    n-propyl acetate 28.4
    acetic acid 517.57
    dichloromethane 23.34
    cyclohexanone 122.85
    propylene glycol 210.7
    isopropyl acetate 29.3
    DMAc 921.61
    2-ethoxyethanol 415.96
    isopentanol 27.41
    n-heptane 0.45
    ethyl formate 84.13
    1,2-dichloroethane 30.05
    n-hexanol 9.77
    2-methoxyethanol 864.1
    isobutyl acetate 5.65
    tetrachloromethane 1.58
    n-pentyl acetate 12.79
    transcutol 195.54
    n-heptanol 10.6
    ethylbenzene 1.53
    MIBK 20.86
    2-propoxyethanol 117.21
    tert-butanol 107.43
    MTBE 47.23
    2-butoxyethanol 62.38
    propionic acid 137.12
    o-xylene 2.42
    formic acid 323.76
    diethyl ether 70.33
    m-xylene 1.3
    p-xylene 1.64
    chlorobenzene 2.39
    dimethyl carbonate 83.54
    n-octane 0.36
    formamide 596.15
    cyclopentanone 395.51
    2-pentanone 103.57
    anisole 16.64
    cyclopentyl methyl ether 62.48
    gamma-butyrolactone 382.08
    1-methoxy-2-propanol 398.92
    pyridine 106.19
    3-pentanone 59.97
    furfural 132.3
    n-dodecane 0.34
    diethylene glycol 118.5
    diisopropyl ether 4.63
    tert-amyl alcohol 72.16
    acetylacetone 157.62
    n-hexadecane 0.37
    acetophenone 15.95
    methyl propionate 101.39
    isopentyl acetate 5.16
    trichloroethylene 32.59
    n-nonanol 14.78
    cyclohexanol 34.26
    benzyl alcohol 20.9
    2-ethylhexanol 2.58
    isooctanol 5.06
    dipropyl ether 16.81
    1,2-dichlorobenzene 1.36
    ethyl lactate 24.69
    propylene carbonate 52.4
    n-methylformamide 473.01
    2-pentanol 31.18
    n-pentane 0.82
    1-propoxy-2-propanol 57.38
    1-methoxy-2-propyl acetate 25.5
    2-(2-methoxypropoxy) propanol 45.42
    mesitylene 0.62
    ε-caprolactone 98.36
    p-cymene 0.48
    epichlorohydrin 312.58
    1,1,1-trichloroethane 7.77
    2-aminoethanol 239.59
    morpholine-4-carbaldehyde 447.26
    sulfolane 581.24
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 206.59
    n-hexyl acetate 16.91
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 86.85
    sec-butyl acetate 11.31
    tert-butyl acetate 23.99
    decalin 0.18
    glycerin 300.03
    diglyme 177.55
    acrylic acid 128.25
    isopropyl myristate 6.08
    n-butyric acid 86.06
    acetyl acetate 28.9
    di(2-ethylhexyl) phthalate 4.16
    ethyl propionate 26.25
    nitromethane 882.09
    1,2-diethoxyethane 49.9
    benzonitrile 6.33
    trioctyl phosphate 4.81
    1-bromopropane 11.58
    gamma-valerolactone 592.71
    n-decanol 10.45
    triethyl phosphate 4.57
    4-methyl-2-pentanol 6.23
    propionitrile 34.83
    vinylene carbonate 37.03
    1,1,2-trichlorotrifluoroethane 137.95
    DMS 13.75
    cumene 0.64
    2-octanol 7.22
    2-hexanone 39.55
    octyl acetate 11.98
    limonene 1.06
    1,2-dimethoxyethane 398.1
    ethyl orthosilicate 4.49
    tributyl phosphate 4.32
    diacetone alcohol 77.65
    N,N-dimethylaniline 8.46
    acrylonitrile 48.52
    aniline 21.6
    1,3-propanediol 298.84
    bromobenzene 1.36
    dibromomethane 10.76
    1,1,2,2-tetrachloroethane 32.4
    2-methyl-cyclohexyl acetate 4.63
    tetrabutyl urea 13.29
    diisobutyl methanol 1.57
    2-phenylethanol 6.89
    styrene 2.04
    dioctyl adipate 11.67
    dimethyl sulfate 146.02
    ethyl butyrate 11.11
    methyl lactate 101.59
    butyl lactate 14.75
    diethyl carbonate 5.77
    propanediol butyl ether 56.69
    triethyl orthoformate 10.02
    p-tert-butyltoluene 0.51
    methyl 4-tert-butylbenzoate 13.69
    morpholine 535.44
    tert-butylamine 22.04
    n-dodecanol 7.36
    dimethoxymethane 526.75
    ethylene carbonate 36.06
    cyrene 62.07
    2-ethoxyethyl acetate 30.9
    2-ethylhexyl acetate 3.09
    1,2,4-trichlorobenzene 3.05
    4-methylpyridine 43.7
    dibutyl ether 13.93
    2,6-dimethyl-4-heptanol 1.57
    DEF 125.91
    dimethyl isosorbide 38.68
    tetrachloroethylene 13.41
    eugenol 13.38
    triacetin 20.2
    span 80 33.46
    1,4-butanediol 102.34
    1,1-dichloroethane 17.51
    2-methyl-1-pentanol 15.14
    methyl formate 347.6
    2-methyl-1-butanol 33.35
    n-decane 0.6
    butyronitrile 27.2
    3,7-dimethyl-1-octanol 4.72
    1-chlorooctane 2.74
    1-chlorotetradecane 1.18
    n-nonane 0.52
    undecane 0.43
    tert-butylcyclohexane 0.1
    cyclooctane 0.25
    cyclopentanol 115.74
    tetrahydropyran 166.58
    tert-amyl methyl ether 31.4
    2,5,8-trioxanonane 122.72
    1-hexene 2.89
    2-isopropoxyethanol 133.6
    2,2,2-trifluoroethanol 133.48
    methyl butyrate 38.22

    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