trans-2-Hexenoic acid

• CAS: 13419-69-7
• Catalog Number: ACM13419697
• Category: Other Products
• Molecular Weight: 114.14
• Molecular Formula: C₆H₁₀O₂
• Synonyms: N,N-Diisobutyl-1,6-hexanediamine
• IUPAC Name: (E)-Hex-2-enoic acid
• Canonical SMILES: CCCC=CC(=O)O
• InChI: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
• InChI Key: NIONDZDPPYHYKY-SNAWJCMRSA-N
• Boiling Point: 217 °C
• Melting Point: 33-35 °C
• Flash Point: >230 °F
• Density: 0.965 g/mL at 25 °C(lit.)
• Exact Mass: 114.068079557
• Isomeric SMILES: CCC/C=C/C(=O)O
• Monoisotopic Mass: 114.068079557
• Physical State: Needle-like crystals
• Refractive Index: n20/D 1.438(lit.)
• Storage Conditions: 2-8 °C
• Topological Polar Surface Area: 37.3 Ų

Synthetic Use

Upstream Synthesis Route 1

• 6728-26-3
• 1129294-89-8

• 98-01-1
• 496-64-0
• 88-14-2
• 13419-69-7
• 1401094-48-1
• 1401094-49-2
• 1309945-34-3

Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 40, p. 9967 - 9973,7

Upstream Synthesis Route 2

• 141-82-2
• 123-72-8

• 13419-69-7

Reference: [1]Location in patent: experimental part
Zhang, Shi-Jie; Hu, Wei-Xiao
[Synthetic Communications, 2010, vol. 40, # 20, p. 3093 - 3100]
[2]Castan,P.; Labarre,J.-F.
[Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1966, vol. 262, p. 1301 - 1303]
[3]Han, Sheng Hua; Chen, Jian Xin; Liu, Hong Yan; Zhang, Hai Rong; Ma, Peng Fei
[Asian Journal of Chemistry, 2015, vol. 27, # 4, p. 1299 - 1303]

Upstream Synthesis Route 3

• 110-44-1

• 1577-18-0
• 13419-69-7

Reference: [1]Lee, Jong-Tae; Alper, Howard
[Journal of Organic Chemistry, 1990, vol. 55, # 6, p. 1854 - 1856]

Downstream Synthesis Route 1

• 13419-69-7

• 2396-77-2

Reference: [1] Patent: US4885383, 1989, A,

Downstream Synthesis Route 2

• 67-56-1
• 13419-69-7

• 13894-63-8

Reference: [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - EP2336107, 2015, B1
Location in patent: Paragraph 0261
[2]Masaki, Yukio; Tanaka, Nobuyuki; Miura, Tsuyoshi
[Chemistry Letters, 1997, # 1, p. 55 - 56]
[3]Alcock, Simon G.; Baldwin, Jack E.; Bohlmann, Rolf; Harwood, Laurence M.; Seeman, Jeffrey I.
[Journal of Organic Chemistry, 1985, vol. 50, # 19, p. 3526 - 3535]
[4]Location in patent: experimental part
Ballini; Barboni; Castrica; Fringuelli; Lanari; Pizzo; Vaccarob
[Advanced Synthesis and Catalysis, 2008, vol. 350, # 9, p. 1218 - 1224]

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