Isochlorogenic acid

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  • Identifiers

    CAS number
    534-61-2

    Molecular formula
    C16H18O9

    SMILES
    C1[C@H]([C@@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 77.58%
    Vanilla 25.41%
    Milky 23.19%
    Sweet 23.05%
    Savory 22.49%
    Burnt 21.04%
    Caramellic 20.6%
    Balsamic 20.25%
    Phenolic 19.23%
    Bitter 18.56%

     

    Flavor
    Bitter 64.07%
    Odorless 48.65%
    Bland 30.79%
    Very mild 30.45%
    Sweet-like 24.4%
    Mild 22.37%
    Fenugreek 19.35%
    Nitrile 19.25%
    Yeast 19.22%
    Seedy 19.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    6.82 (neutral)

    Molecular weight
    354.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1145°C

    Flash point

    • 287.38 ˚C est.

  • Synonyms

    • Isochlorogenic acid
    • 178AQM8R56
    • 534-61-2
    • NSC-407297
    • Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4S,5R)-
    • (1S,3R,4S,5R)-3-(((2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
    • (1S-(1alpha,3beta,4beta,5alpha))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
    • [1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
    • DTXSID101315427
    • RefChem:149167
    • DTXCID201745336
    • 3-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    • (1S,3R,4S,5R)-3-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    • 208-603-2
    • UNII-178AQM8R56
    • EINECS 208-603-2
    • NSC 407297
    • ISOCHLOROGENIC ACID, TRANS-
    • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-
    • NS00120872
    • Q27251884
    • (1S,3R,4S,5R)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
    • (1S-(1.ALPHA.,3.BETA.,4.BETA.,5.ALPHA.))-3-((3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL)OXY)-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID
    • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-
    • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S-(1.ALPHA.,3.BETA.,4.BETA.,5.ALPHA.))-
    • 534-61-2

  • Applications

    Isochlorogenic acid (CAS 534-61-2) is a natural polyphenolic compound with antioxidant activity reported in many plant extracts; in cosmetics and personal care, it is commonly used as an antioxidant ingredient that can help stabilize formulations and protect coloration. In the food and nutraceutical sectors, it is regarded as a natural antioxidant and may be used as a functional ingredient. As a chemical intermediate or scaffold in botanical research and the synthesis of phenolic compounds, Isochlorogenic acid is often used as a starting material for the synthesis of caffeoylquinic acid derivatives. As a marker compound for quality control in plant extracts, it supports assessment of purity and provenance. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 605.09
    methanol 1111.68
    isopropanol 271.03
    water 67.25
    ethyl acetate 52.64
    n-propanol 263.67
    acetone 502.34
    n-butanol 120.99
    acetonitrile 70.07
    DMF 929.72
    toluene 2.64
    isobutanol 52.64
    1,4-dioxane 277.36
    methyl acetate 63.73
    THF 685.49
    2-butanone 129.14
    n-pentanol 39.24
    sec-butanol 103.58
    n-hexane 0.45
    ethylene glycol 748.74
    NMP 235.04
    cyclohexane 1.32
    DMSO 2979.71
    n-butyl acetate 3.44
    n-octanol 12.32
    chloroform 0.96
    n-propyl acetate 10.46
    acetic acid 470.71
    dichloromethane 1.95
    cyclohexanone 50.02
    propylene glycol 448.01
    isopropyl acetate 22.5
    DMAc 693.75
    2-ethoxyethanol 681.21
    isopentanol 43.17
    n-heptane 1.18
    ethyl formate 52.52
    1,2-dichloroethane 5.27
    n-hexanol 14.12
    2-methoxyethanol 1951.66
    isobutyl acetate 1.6
    tetrachloromethane 0.38
    n-pentyl acetate 5.07
    transcutol 165.55
    n-heptanol 13.46
    ethylbenzene 1.24
    MIBK 22.34
    2-propoxyethanol 141.37
    tert-butanol 187.39
    MTBE 31.45
    2-butoxyethanol 60.54
    propionic acid 86.06
    o-xylene 2.34
    formic acid 965.72
    diethyl ether 69.02
    m-xylene 1.56
    p-xylene 1.02
    chlorobenzene 0.55
    dimethyl carbonate 65.91
    n-octane 0.83
    formamide 1775.34
    cyclopentanone 156.51
    2-pentanone 104.78
    anisole 11.17
    cyclopentyl methyl ether 52.38
    gamma-butyrolactone 158.94
    1-methoxy-2-propanol 744.71
    pyridine 41.68
    3-pentanone 38.71
    furfural 65.49
    n-dodecane 0.52
    diethylene glycol 290.22
    diisopropyl ether 5.6
    tert-amyl alcohol 84.88
    acetylacetone 131.85
    n-hexadecane 0.57
    acetophenone 9.75
    methyl propionate 73.48
    isopentyl acetate 2.25
    trichloroethylene 4.31
    n-nonanol 12.64
    cyclohexanol 39.38
    benzyl alcohol 19.13
    2-ethylhexanol 3.51
    isooctanol 6.86
    dipropyl ether 16.94
    1,2-dichlorobenzene 0.48
    ethyl lactate 22.7
    propylene carbonate 18.4
    n-methylformamide 644.36
    2-pentanol 49.95
    n-pentane 1.0
    1-propoxy-2-propanol 54.78
    1-methoxy-2-propyl acetate 15.93
    2-(2-methoxypropoxy) propanol 39.65
    mesitylene 1.03
    ε-caprolactone 37.51
    p-cymene 0.75
    epichlorohydrin 144.74
    1,1,1-trichloroethane 1.0
    2-aminoethanol 855.59
    morpholine-4-carbaldehyde 333.12
    sulfolane 233.25
    2,2,4-trimethylpentane 0.28
    2-methyltetrahydrofuran 107.18
    n-hexyl acetate 7.0
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 81.25
    sec-butyl acetate 4.71
    tert-butyl acetate 20.06
    decalin 0.25
    glycerin 826.52
    diglyme 149.83
    acrylic acid 93.67
    isopropyl myristate 3.54
    n-butyric acid 79.17
    acetyl acetate 16.64
    di(2-ethylhexyl) phthalate 3.17
    ethyl propionate 13.74
    nitromethane 728.9
    1,2-diethoxyethane 28.32
    benzonitrile 2.93
    trioctyl phosphate 3.52
    1-bromopropane 2.18
    gamma-valerolactone 288.48
    n-decanol 9.43
    triethyl phosphate 3.04
    4-methyl-2-pentanol 11.49
    propionitrile 20.43
    vinylene carbonate 13.43
    1,1,2-trichlorotrifluoroethane 96.98
    DMS 7.02
    cumene 0.68
    2-octanol 7.09
    2-hexanone 15.39
    octyl acetate 6.28
    limonene 1.45
    1,2-dimethoxyethane 378.18
    ethyl orthosilicate 3.2
    tributyl phosphate 2.5
    diacetone alcohol 100.88
    N,N-dimethylaniline 7.86
    acrylonitrile 31.17
    aniline 15.18
    1,3-propanediol 843.93
    bromobenzene 0.31
    dibromomethane 0.93
    1,1,2,2-tetrachloroethane 5.7
    2-methyl-cyclohexyl acetate 2.61
    tetrabutyl urea 7.77
    diisobutyl methanol 2.77
    2-phenylethanol 7.87
    styrene 1.25
    dioctyl adipate 6.0
    dimethyl sulfate 82.84
    ethyl butyrate 4.91
    methyl lactate 128.15
    butyl lactate 8.39
    diethyl carbonate 2.89
    propanediol butyl ether 50.87
    triethyl orthoformate 5.19
    p-tert-butyltoluene 0.87
    methyl 4-tert-butylbenzoate 13.05
    morpholine 416.87
    tert-butylamine 29.88
    n-dodecanol 6.92
    dimethoxymethane 715.55
    ethylene carbonate 13.65
    cyrene 56.8
    2-ethoxyethyl acetate 13.33
    2-ethylhexyl acetate 1.31
    1,2,4-trichlorobenzene 0.9
    4-methylpyridine 17.45
    dibutyl ether 7.52
    2,6-dimethyl-4-heptanol 2.77
    DEF 121.46
    dimethyl isosorbide 36.54
    tetrachloroethylene 3.85
    eugenol 15.48
    triacetin 10.37
    span 80 26.93
    1,4-butanediol 224.34
    1,1-dichloroethane 1.82
    2-methyl-1-pentanol 14.59
    methyl formate 363.49
    2-methyl-1-butanol 36.36
    n-decane 1.02
    butyronitrile 18.09
    3,7-dimethyl-1-octanol 4.94
    1-chlorooctane 2.1
    1-chlorotetradecane 0.94
    n-nonane 0.97
    undecane 0.7
    tert-butylcyclohexane 0.16
    cyclooctane 0.58
    cyclopentanol 89.83
    tetrahydropyran 98.41
    tert-amyl methyl ether 25.84
    2,5,8-trioxanonane 111.55
    1-hexene 1.67
    2-isopropoxyethanol 168.16
    2,2,2-trifluoroethanol 115.83
    methyl butyrate 16.82

    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