3-p-Coumaroylquinic Acid
[CAS# 1899-30-5]

Identification

• Name: 3-p-Coumaroylquinic Acid
• Synonyms: (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[(E)-3-(4-Hydroxyphenyl)Prop-2-Enoyl]Oxy-Cyclohexane-1-Carboxylic Acid; (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[(E)-3-(4-Hydroxyphenyl)-1-Oxoprop-2-Enoxy]-1-Cyclohexanecarboxylic Acid; (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[(E)-3-(4-Hydroxyphenyl)Acryloyl]Oxy-Cyclohexane-1-Carboxylic Acid
• Molecular Formula: C₁₆H₁₈O₈
• Molecular Weight: 338.31
• CAS Registry Number: 1899-30-5
• SMILES: [C@]2(C[C@@H](OC(/C=C/C1=CC=C(C=C1)O)=O)[C@@H]([C@@H](C2)O)O)(C(=O)O)O
• InChI: 1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1
• InChIKey: BMRSEYFENKXDIS-OTCYKTEZSA-N

Properties

• Density: 1.554g/cm³ (Cal.)
• Boiling point: 613.229°C at 760 mmHg (Cal.)
• Flash point: 227.021°C (Cal.)