Cryptochlorogenic acid

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  • Identifiers

    CAS number
    87099-73-8

    Molecular formula
    C16H18O9

    SMILES
    C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.59%
    Vanilla 24.31%
    Sweet 23.69%
    Milky 22.93%
    Savory 22.55%
    Burnt 20.56%
    Caramellic 19.85%
    Balsamic 19.81%
    Phenolic 18.81%
    Bitter 18.67%

     

    Flavor
    Bitter 62.63%
    Odorless 49.1%
    Very mild 30.36%
    Bland 30.29%
    Sweet-like 24.28%
    Mild 23.03%
    Fenugreek 19.42%
    Yeast 19.3%
    Nitrile 19.29%
    Seedy 19.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    7.61 (neutral)

    Molecular weight
    354.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1220°C

    Flash point

    • 289.02 ˚C est.

  • Synonyms

    • Cryptochlorogenic acid
    • 4-o-Caffeoyl quinic acid
    • 4-Cqa
    • F23DJ84IZ9
    • UNII-F23DJ84IZ9
    • (1alpha,3alpha,4alpha,5beta)-4-(3-(3,4-(Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid
    • 87099-73-8
    • Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester
    • Cyclohexanecarboxylic acid, 4-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
    • Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-1R-propenyl)oxy)-1,3,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-
    • Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
    • Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
    • RefChem:34003
    • 905-99-7
    • 4-O-Caffeoylquinic acid
    • 4-Caffeoylquinic acid
    • Quinic acid 4-O-caffeate
    • MFCD10566638
    • (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid
    • CHEMBL4203706
    • 4-(3,4-Dihydroxycinnamoyl)quinic acid
    • (1alpha,3R,4alpha,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid
    • (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxy-cyclohexanecarboxylic acid
    • 4-O-(E)-caffeoylquinic acid
    • 4-O-[E]-caffeoylquinic acid
    • 82638-23-1
    • rel-(1S,3R,4S,5R)-4-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid
    • 4-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid
    • 4-chlorogenic acid
    • cryptochlorogenin acid
    • Cryptochlorogenic-acid
    • 4-caffeolyquinic acid
    • 4'-caffeolquinic acid
    • 4-dicaffeoylquinic acid
    • Quinic acid, 4-caffeoyl-
    • (-)-cryptochlorogenic acid
    • trans-4-caffeoylquinic acid
    • trans-4-O-caffeoylquinic acid
    • crypto-(4-caffeoylquinic acid)
    • orb1300208
    • CHEMBL3092676
    • Quinic acid, 4-caffeoyl-, E-
    • SCHEMBL18180782
    • SCHEMBL20883249
    • ACon1_000120
    • CHEBI:75491
    • HY-N0787R
    • 4-O-dimethoxycinnamoylquinic acid
    • Cryptochlorogenic acid (Standard)
    • DTXSID001372321
    • HY-N0787
    • MSK40095
    • BDBM50455380
    • s9319
    • 4-O-Caffeoylquinic acid, >=98.0%
    • AKOS026674252
    • AKOS037514601
    • CCG-268076
    • CS-3767
    • EBC-461062
    • EBC-616851
    • FC40707
    • NCGC00180861-01
    • BS-17821
    • DA-72410
    • PD118874
    • Cryptochlorogenic acid, analytical standard
    • 4-Caffeoylquinic acid/ Cryptochlorogenic acid
    • 905C997
    • B0B55D52-5101-4E6D-AA67-72D1CECBAA5A
    • Q27145347
    • 49B68A4C-6EC9-4441-B7D7-E3B740A8CDEC
    • (1R,3R,4R,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid
    • (1S,3R,4S,5R)-4-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid
    • (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY}-1,3,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID
    • (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid
    • 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-cyclohexanecarboxylic acid
    • 4-O-?(3,4-?Dihydroxycinnamoyl)?-D-quinic acid; Cryptochlorogenic acid; (1S,3R,4S,5R)-4-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid
    • CYCLOHEXANECARBOXYLIC ACID, 4-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,3,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-
    • CYCLOHEXANECARBOXYLIC ACID, 4-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,3,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-
    • 905-99-7

  • Applications

    Cryptochlorogenic acid (CAS 87099-73-8) is primarily used as an antioxidant and stabilizer in cosmetic and personal care formulations; it may also serve as an intermediate in the synthesis of specialty chemicals and related pharmaceutical compounds. In industrial manufacturing, coatings, inks, and polymer systems it can function as an antioxidant additive and stabilizer to improve aging resistance. It may be employed as a chemical intermediate in pharmaceutical or specialty chemical research and development. Due to its carboxyl and phenolic groups, it can act as a chelating agent in cleaning formulations to inhibit metal-catalyzed degradation and aid formulation stability. Its use is contingent on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 678.47
    methanol 954.26
    isopropanol 342.47
    water 52.65
    ethyl acetate 66.72
    n-propanol 333.6
    acetone 916.06
    n-butanol 143.4
    acetonitrile 104.28
    DMF 851.36
    toluene 4.2
    isobutanol 78.89
    1,4-dioxane 330.09
    methyl acetate 91.27
    THF 1245.65
    2-butanone 217.92
    n-pentanol 65.51
    sec-butanol 128.01
    n-hexane 0.81
    ethylene glycol 557.44
    NMP 200.52
    cyclohexane 1.67
    DMSO 3792.16
    n-butyl acetate 6.68
    n-octanol 18.43
    chloroform 2.21
    n-propyl acetate 20.21
    acetic acid 348.84
    dichloromethane 4.22
    cyclohexanone 83.63
    propylene glycol 322.63
    isopropyl acetate 31.73
    DMAc 616.38
    2-ethoxyethanol 687.35
    isopentanol 53.93
    n-heptane 1.61
    ethyl formate 71.36
    1,2-dichloroethane 11.66
    n-hexanol 22.6
    2-methoxyethanol 1526.54
    isobutyl acetate 3.54
    tetrachloromethane 0.67
    n-pentyl acetate 7.97
    transcutol 139.21
    n-heptanol 18.85
    ethylbenzene 1.96
    MIBK 36.92
    2-propoxyethanol 163.39
    tert-butanol 263.43
    MTBE 44.46
    2-butoxyethanol 69.9
    propionic acid 87.39
    o-xylene 3.12
    formic acid 637.03
    diethyl ether 89.68
    m-xylene 2.39
    p-xylene 1.75
    chlorobenzene 1.07
    dimethyl carbonate 60.69
    n-octane 1.33
    formamide 1190.35
    cyclopentanone 267.72
    2-pentanone 160.23
    anisole 14.71
    cyclopentyl methyl ether 68.99
    gamma-butyrolactone 227.32
    1-methoxy-2-propanol 603.81
    pyridine 59.44
    3-pentanone 57.86
    furfural 75.87
    n-dodecane 0.93
    diethylene glycol 255.85
    diisopropyl ether 7.77
    tert-amyl alcohol 101.18
    acetylacetone 170.56
    n-hexadecane 1.0
    acetophenone 13.74
    methyl propionate 83.66
    isopentyl acetate 4.1
    trichloroethylene 8.28
    n-nonanol 18.53
    cyclohexanol 47.99
    benzyl alcohol 24.73
    2-ethylhexanol 5.37
    isooctanol 9.62
    dipropyl ether 23.2
    1,2-dichlorobenzene 0.74
    ethyl lactate 24.32
    propylene carbonate 24.79
    n-methylformamide 593.84
    2-pentanol 57.77
    n-pentane 1.37
    1-propoxy-2-propanol 61.21
    1-methoxy-2-propyl acetate 19.97
    2-(2-methoxypropoxy) propanol 38.7
    mesitylene 1.53
    ε-caprolactone 49.86
    p-cymene 1.12
    epichlorohydrin 222.41
    1,1,1-trichloroethane 2.49
    2-aminoethanol 603.15
    morpholine-4-carbaldehyde 274.88
    sulfolane 287.72
    2,2,4-trimethylpentane 0.36
    2-methyltetrahydrofuran 170.37
    n-hexyl acetate 10.52
    isooctane 0.23
    2-(2-butoxyethoxy)ethanol 78.62
    sec-butyl acetate 8.13
    tert-butyl acetate 29.55
    decalin 0.36
    glycerin 484.26
    diglyme 144.16
    acrylic acid 80.67
    isopropyl myristate 5.76
    n-butyric acid 78.36
    acetyl acetate 20.0
    di(2-ethylhexyl) phthalate 3.9
    ethyl propionate 19.95
    nitromethane 739.88
    1,2-diethoxyethane 36.3
    benzonitrile 5.05
    trioctyl phosphate 5.13
    1-bromopropane 5.18
    gamma-valerolactone 336.1
    n-decanol 14.29
    triethyl phosphate 3.71
    4-methyl-2-pentanol 14.96
    propionitrile 34.27
    vinylene carbonate 16.86
    1,1,2-trichlorotrifluoroethane 87.68
    DMS 7.63
    cumene 1.13
    2-octanol 10.1
    2-hexanone 34.08
    octyl acetate 9.43
    limonene 2.01
    1,2-dimethoxyethane 444.64
    ethyl orthosilicate 3.92
    tributyl phosphate 3.54
    diacetone alcohol 118.06
    N,N-dimethylaniline 9.55
    acrylonitrile 44.5
    aniline 19.05
    1,3-propanediol 655.84
    bromobenzene 0.6
    dibromomethane 2.39
    1,1,2,2-tetrachloroethane 9.91
    2-methyl-cyclohexyl acetate 3.88
    tetrabutyl urea 10.97
    diisobutyl methanol 4.0
    2-phenylethanol 10.86
    styrene 2.01
    dioctyl adipate 7.96
    dimethyl sulfate 74.75
    ethyl butyrate 7.78
    methyl lactate 97.72
    butyl lactate 9.86
    diethyl carbonate 3.88
    propanediol butyl ether 48.76
    triethyl orthoformate 6.68
    p-tert-butyltoluene 1.21
    methyl 4-tert-butylbenzoate 14.16
    morpholine 457.19
    tert-butylamine 45.3
    n-dodecanol 10.61
    dimethoxymethane 698.84
    ethylene carbonate 18.35
    cyrene 54.08
    2-ethoxyethyl acetate 18.05
    2-ethylhexyl acetate 2.27
    1,2,4-trichlorobenzene 1.33
    4-methylpyridine 26.58
    dibutyl ether 12.55
    2,6-dimethyl-4-heptanol 4.0
    DEF 110.99
    dimethyl isosorbide 37.16
    tetrachloroethylene 5.93
    eugenol 16.07
    triacetin 10.57
    span 80 26.15
    1,4-butanediol 233.98
    1,1-dichloroethane 5.26
    2-methyl-1-pentanol 22.28
    methyl formate 394.62
    2-methyl-1-butanol 44.26
    n-decane 1.71
    butyronitrile 30.17
    3,7-dimethyl-1-octanol 7.28
    1-chlorooctane 3.67
    1-chlorotetradecane 1.75
    n-nonane 1.64
    undecane 1.22
    tert-butylcyclohexane 0.25
    cyclooctane 0.71
    cyclopentanol 127.75
    tetrahydropyran 145.87
    tert-amyl methyl ether 31.56
    2,5,8-trioxanonane 105.93
    1-hexene 3.55
    2-isopropoxyethanol 193.64
    2,2,2-trifluoroethanol 108.69
    methyl butyrate 26.74

    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