Chlorogenic acid quinone

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  • Identifiers

    CAS number
    24321-18-4

    Molecular formula
    C16H16O9

    SMILES
    C1C(C(C(CC1(C(=O)O)O)OC(=O)/C=C/C2=CC(=O)C(=O)C=C2)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 51.35%
    Caramellic 50.23%
    Sweet 43.44%
    Burnt 35.11%
    Buttery 26.38%
    Nutty 23.95%
    Roasted 21.5%
    Savory 20.83%
    Spicy 19.82%
    Milky 18.34%

     

    Flavor
    Bitter 59.85%
    Odorless 35.78%
    Very mild 31.24%
    Bland 21.28%
    Sweet-like 20.81%
    Fenugreek 19.94%
    Seedy 19.49%
    Cotton candy 19.43%
    Extremely sweet 19.27%
    Nitrile 19.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.7

    pKa est.
    5.07 (weak acid)

    Molecular weight
    352.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1315°C

    Flash point

    • 275.38 ˚C est.

  • Synonyms

    • Chlorogenic acid quinone
    • Chlorogenoquinone
    • Cyclohexanecarboxylic acid, 3-((3-(3,4-dioxo-1,5-cyclohexadien-1 yl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-
    • Chlorogenoquinone (Not validated)
    • 24321-18-4
    • SCHEMBL29741893
    • 24321-18-4

  • Applications

    Chlorogenic acid quinone (CAS 24321-18-4) is a redox-active derivative often evaluated as an organic-synthesis intermediate and as a model compound for electrochemical studies; it may be used as an antioxidant or radical-scavenging additive in cosmetic formulations and polymer coatings; it can serve as a dye precursor or pigment component for inks and coatings; and it is studied as a reactive crosslinking or stabilizing agent in polymer processing, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 197.8
    methanol 370.21
    isopropanol 84.37
    water 18.87
    ethyl acetate 16.96
    n-propanol 93.79
    acetone 214.13
    n-butanol 46.79
    acetonitrile 31.18
    DMF 433.85
    toluene 2.39
    isobutanol 24.78
    1,4-dioxane 128.65
    methyl acetate 28.74
    THF 282.76
    2-butanone 61.17
    n-pentanol 20.13
    sec-butanol 42.1
    n-hexane 0.38
    ethylene glycol 182.61
    NMP 134.66
    cyclohexane 0.94
    DMSO 1160.68
    n-butyl acetate 2.29
    n-octanol 8.08
    chloroform 1.37
    n-propyl acetate 5.78
    acetic acid 114.76
    dichloromethane 2.82
    cyclohexanone 34.27
    propylene glycol 110.1
    isopropyl acetate 7.73
    DMAc 367.35
    2-ethoxyethanol 228.15
    isopentanol 18.79
    n-heptane 0.59
    ethyl formate 20.06
    1,2-dichloroethane 5.07
    n-hexanol 6.9
    2-methoxyethanol 577.56
    isobutyl acetate 1.32
    tetrachloromethane 0.35
    n-pentyl acetate 3.28
    transcutol 95.57
    n-heptanol 7.43
    ethylbenzene 1.23
    MIBK 10.45
    2-propoxyethanol 62.54
    tert-butanol 50.05
    MTBE 10.92
    2-butoxyethanol 32.47
    propionic acid 33.65
    o-xylene 2.13
    formic acid 246.53
    diethyl ether 27.48
    m-xylene 1.3
    p-xylene 1.12
    chlorobenzene 0.63
    dimethyl carbonate 27.04
    n-octane 0.53
    formamide 471.37
    cyclopentanone 82.3
    2-pentanone 39.15
    anisole 8.01
    cyclopentyl methyl ether 24.15
    gamma-butyrolactone 71.51
    1-methoxy-2-propanol 241.49
    pyridine 26.7
    3-pentanone 20.14
    furfural 34.61
    n-dodecane 0.36
    diethylene glycol 108.31
    diisopropyl ether 2.36
    tert-amyl alcohol 29.62
    acetylacetone 43.79
    n-hexadecane 0.4
    acetophenone 7.73
    methyl propionate 30.62
    isopentyl acetate 1.57
    trichloroethylene 4.36
    n-nonanol 8.38
    cyclohexanol 21.03
    benzyl alcohol 13.6
    2-ethylhexanol 2.15
    isooctanol 4.19
    dipropyl ether 7.93
    1,2-dichlorobenzene 0.57
    ethyl lactate 12.44
    propylene carbonate 9.14
    n-methylformamide 230.44
    2-pentanol 18.48
    n-pentane 0.6
    1-propoxy-2-propanol 26.84
    1-methoxy-2-propyl acetate 8.62
    2-(2-methoxypropoxy) propanol 26.31
    mesitylene 0.81
    ε-caprolactone 22.26
    p-cymene 0.6
    epichlorohydrin 62.18
    1,1,1-trichloroethane 0.85
    2-aminoethanol 208.82
    morpholine-4-carbaldehyde 174.82
    sulfolane 112.39
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 46.18
    n-hexyl acetate 4.95
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 47.99
    sec-butyl acetate 2.63
    tert-butyl acetate 6.86
    decalin 0.22
    glycerin 204.74
    diglyme 82.67
    acrylic acid 36.65
    isopropyl myristate 2.37
    n-butyric acid 25.62
    acetyl acetate 6.41
    di(2-ethylhexyl) phthalate 2.63
    ethyl propionate 6.88
    nitromethane 204.85
    1,2-diethoxyethane 17.25
    benzonitrile 3.11
    trioctyl phosphate 2.51
    1-bromopropane 2.28
    gamma-valerolactone 132.54
    n-decanol 6.28
    triethyl phosphate 2.33
    4-methyl-2-pentanol 5.31
    propionitrile 13.59
    vinylene carbonate 8.59
    1,1,2-trichlorotrifluoroethane 44.44
    DMS 5.35
    cumene 0.68
    2-octanol 4.34
    2-hexanone 10.59
    octyl acetate 4.13
    limonene 1.09
    1,2-dimethoxyethane 162.56
    ethyl orthosilicate 2.36
    tributyl phosphate 2.12
    diacetone alcohol 35.67
    N,N-dimethylaniline 6.77
    acrylonitrile 20.38
    aniline 10.53
    1,3-propanediol 221.07
    bromobenzene 0.37
    dibromomethane 1.44
    1,1,2,2-tetrachloroethane 5.4
    2-methyl-cyclohexyl acetate 2.11
    tetrabutyl urea 6.61
    diisobutyl methanol 1.59
    2-phenylethanol 5.65
    styrene 1.32
    dioctyl adipate 4.16
    dimethyl sulfate 38.37
    ethyl butyrate 3.05
    methyl lactate 49.13
    butyl lactate 6.17
    diethyl carbonate 2.04
    propanediol butyl ether 29.9
    triethyl orthoformate 3.57
    p-tert-butyltoluene 0.62
    methyl 4-tert-butylbenzoate 8.63
    morpholine 185.81
    tert-butylamine 10.46
    n-dodecanol 4.42
    dimethoxymethane 267.06
    ethylene carbonate 8.17
    cyrene 34.06
    2-ethoxyethyl acetate 8.02
    2-ethylhexyl acetate 1.04
    1,2,4-trichlorobenzene 1.07
    4-methylpyridine 13.57
    dibutyl ether 5.54
    2,6-dimethyl-4-heptanol 1.59
    DEF 56.6
    dimethyl isosorbide 22.63
    tetrachloroethylene 3.41
    eugenol 11.58
    triacetin 7.12
    span 80 16.88
    1,4-butanediol 79.39
    1,1-dichloroethane 1.76
    2-methyl-1-pentanol 8.83
    methyl formate 135.26
    2-methyl-1-butanol 18.35
    n-decane 0.73
    butyronitrile 10.38
    3,7-dimethyl-1-octanol 3.48
    1-chlorooctane 1.74
    1-chlorotetradecane 0.76
    n-nonane 0.67
    undecane 0.5
    tert-butylcyclohexane 0.13
    cyclooctane 0.36
    cyclopentanol 40.38
    tetrahydropyran 48.94
    tert-amyl methyl ether 10.5
    2,5,8-trioxanonane 63.5
    1-hexene 1.53
    2-isopropoxyethanol 65.25
    2,2,2-trifluoroethanol 35.94
    methyl butyrate 9.0

    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