- Investigating the Chemical Changes of Chlorogenic Acids during Coffee Brewing: Conjugate Addition of Water to the Olefinic Moiety of Chlorogenic Acids and Their QuinidesMatei, Marius Febi; Jaiswal, Rakesh; Kuhnert, Nikolai, Journal of Agricultural and Food Chemistry, 2012, 60(49), 12105-12115
Cas no 87099-76-1 (4-caffeoylquinic acid)
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
4-caffeoylquinic acid Raw materials
4-caffeoylquinic acid Preparation Products
- Neochlorogenic acid (906-33-2)
- Cyclohexanecarboxylic acid,3-[[(2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1S,3R,4R,5R)- (15016-60-1)
- (E)-Chlorogenic Acid (202650-88-2)
- (-)-chlorogenic acid (32719-11-2)
- Benzenepropanoic acid, β,3,4-trihydroxy-, (1α,2R,4α,6R)-4-carboxy-2,4,6-trihydroxycyclohexyl ester, (βS)- (1372766-27-2)
- 4-caffeoylquinic acid (87099-76-1)
- Benzenepropanoic acid, β,3,4-trihydroxy-, (1α,2R,4α,6R)-4-carboxy-2,4,6-trihydroxycyclohexyl ester, (βR)- (1372557-77-1)
4-caffeoylquinic acid Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
-
Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
-
Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
-
Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
-
Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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