Cas no 87099-76-1 (4-caffeoylquinic acid)

4-caffeoylquinic acid structure
4-caffeoylquinic acid structure
Product Name:4-caffeoylquinic acid
CAS No:87099-76-1
MF:C16H18O9
MW:354.308725833893
CID:2076064
PubChem ID:92135678
Update Time:2025-04-21

4-caffeoylquinic acid Chemical and Physical Properties

Names and Identifiers

    • 4-caffeoylquinic acid
    • Kryptochlorogensaeure
    • 87099-76-1
    • Cyclohexanecarboxylic acid, 4-(((2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
    • CYCLOHEXANECARBOXYLIC ACID, 4-(((2Z)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,3,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-
    • (Z)-cryptochlorogenic acid
    • Q27266455
    • cis-4-o-Caffeoylquinic acid
    • Cryptochlorogenic acid, (Z)-
    • UNII-765J6E4RXD
    • cis-4-Cqa
    • cis-4-Caffeoylquinic acid
    • 765J6E4RXD
    • Inchi: 1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14?,16?/m1/s1
    • InChI Key: GYFFKZTYYAFCTR-UEIZPBJQSA-N
    • SMILES: O(C(/C=C\C1C=CC(=C(C=1)O)O)=O)C1[C@@H](CC(C(=O)O)(C[C@H]1O)O)O

Computed Properties

  • Exact Mass: 354.09508215Da
  • Monoisotopic Mass: 354.09508215Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 5
  • Complexity: 520
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.4
  • Topological Polar Surface Area: 165?2

4-caffeoylquinic acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Water Solvents: Water ;  10 min, 100 °C
Reference
Investigating the Chemical Changes of Chlorogenic Acids during Coffee Brewing: Conjugate Addition of Water to the Olefinic Moiety of Chlorogenic Acids and Their Quinides
Matei, Marius Febi; Jaiswal, Rakesh; Kuhnert, Nikolai, Journal of Agricultural and Food Chemistry, 2012, 60(49), 12105-12115

4-caffeoylquinic acid Raw materials

4-caffeoylquinic acid Preparation Products

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