(-)-5-Caffeoyl Quinic Acid
[CAS# 202650-88-2]

Identification

• Name: (-)-5-Caffeoyl Quinic Acid
• Synonyms: (1S,3R,4R,5R)-3-[3-(3,4-Dihydroxyphenyl)Prop-2-Enoyloxy]-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid; (1S,3R,4R,5R)-3-[3-(3,4-Dihydroxyphenyl)Prop-2-Enoyloxy]-1,4,5-Trihydroxy-Cyclohexane-1-Carboxylic Acid; (1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-1,4,5-Trihydroxy-Cyclohexane-1-Carboxylic Acid
• Molecular Formula: C₁₆H₁₈O₉
• Molecular Weight: 354.31
• CAS Registry Number: 202650-88-2
• SMILES: [C@]2(O)(C[C@@H](OC(=O)\C=C\C1=CC(=C(O)C=C1)O)[C@H](O)[C@H](O)C2)C(=O)O
• InChI: 1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
• InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N

Properties

• Density: 1.7±0.1g/cm³ (Cal.)
• Boiling point: 665.0±55.0°C at 760 mmHg (Cal.)
• Flash point: 245.5±25.0°C (Cal.)
• solubility: .

References

• (1): René Fumeaux, Candice Menozzi-Smarrito, Angelique Stalmach, Caroline Munari, Karin Kraehenbuehl, Heike Steiling, Alan Crozier, Gary Williamson and Denis Barron. First synthesis, characterization, and evidence for the presence of hydroxycinnamic acid sulfate and glucuronide conjugates in human biological fluids as a result of coffee consumption, Org. Biomol. Chem., 2010, 8, 5199.