CAFFEIC ACID

• CAS: 331-39-5
• Catalog Number: ACM331395
• Category: Other Products
• Molecular Weight: 180.16
• Molecular Formula: C9H8O4
• Synonyms: 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene
• IUPAC Name: (E)-3-(3,4-Dihydroxyphenyl)prop-2-enoic acid
• Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
• InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
• InChI Key: QAIPRVGONGVQAS-DUXPYHPUSA-N
• Boiling Point: 272.96 °C
• Melting Point: 211-213 °C(lit.)
• Flash Point: 220 °C
• Density: 1.2933 g/cm³
• Solubility: Soluble in hot water
• Appearance: Solid
• Storage: 2-8 °C
• Active Content: 95%
• Chemical Formula: C9H8O4
• Color/Form: Yellow crystals
• Complexity: 212
• Exact Mass: 180.04225873
• Isomeric SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)O
• Monoisotopic Mass: 180.04225873
• Physical State: Solid
• pKa: 4.58±0.10(Predicted)
• Refractive Index: 1.4500
• Solubility In Water: Soluble in hot water
• Topological Polar Surface Area: 77.8 Ų

Synthetic Use

Upstream Synthesis Route 1

• 215872-63-2

• 1135-24-6
• 621-54-5
• 1135-23-5
• 331-39-5
• 102-32-9
• 306-08-1
• 1078-61-1
• 1081-71-6

Reference: [1] Journal of Agricultural and Food Chemistry, 2009, vol. 57, # 8, p. 3356 - 3362

Upstream Synthesis Route 2

• 215872-63-2

• 1135-24-6
• 621-54-5
• 1135-23-5
• 331-39-5
• 102-32-9
• 306-08-1
• 1078-61-1
• 23028-17-3
• 2475-56-1
• 1081-71-6

Reference: [1] Journal of Agricultural and Food Chemistry, 2009, vol. 57, # 8, p. 3356 - 3362

Upstream Synthesis Route 3

• 104777-68-6

• 331-39-5

Reference: [1]Phytochemistry,1986,vol. 25,p. 1633 - 1636

Upstream Synthesis Route 4

• 122412-14-0

• 331-39-5
• 970-73-0

Reference: [1]Chemical and pharmaceutical bulletin,1989,vol. 37,p. 77 - 85

Downstream Synthesis Route 1

• 331-39-5

• 2316-26-9

Reference: [1] Journal of Enzyme Inhibition and Medicinal Chemistry, 2011, vol. 26, # 4, p. 485 - 497

Downstream Synthesis Route 2

• 331-39-5
• 74-88-4

• 537-73-5

Reference: [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1939,vol. 59,p. engl. Ref. S. 261, 264
Chem.Abstr.,1940,p. 1006

* For details of the synthesis route, please refer to the original source to ensure accuracy.