1-(4-Methoxyphenyl)ethynyl-4-N-pentylbenzene

• CAS: 39969-28-3
• Catalog Number: ACM39969283
• Category: Other Products
• Molecular Weight: 278.4g/mol
• Molecular Formula: C20H22O
• Synonyms: 1-(4-Methoxyphenyl)ethynyl-4-n-pentylbenzene;1-(4-Methoxyphenyl)-2-(4-n-pentylphenyl)acetylene;1-(4-Methoxyphenyl)-2-(4-n-propylphenyl)acetylene
• IUPAC Name: 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
• Canonical SMILES: CCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)OC
• InChI: InChI=1S/C20H22O/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21-2)16-14-19/h7-10,13-16H,3-6H2,1-2H3
• InChI Key: ULPSMBQBIIZGAI-UHFFFAOYSA-N
• Density: 1.03 g/cm³
• Complexity: 331
• Covalently-Bonded Unit Count: 1
• Exact Mass: 278.167065g/mol
• Formal Charge: 0
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 21
• Monoisotopic Mass: 278.167065g/mol
• Rotatable Bond Count: 7
• XLogP3: 6.3

Synthetic Use

Upstream Synthesis Route 1

• 79887-10-8
• 100-66-3

• 39969-28-3

Reference: [1]Wan, Shun; Wang, Sunewang R.; Lu, Wenjun
[Journal of Organic Chemistry, 2006, vol. 71, # 11, p. 4349 - 4352]

Upstream Synthesis Route 2

• 696-62-8
• 79887-10-8

• 39969-28-3

Reference: [1]Yang, Fan; Cui, Xiuling; Li, Ya-nan; Zhang, Jinli; Ren, Ge-rui; Wu, Yangjie
[Tetrahedron, 2007, vol. 63, # 9, p. 1963 - 1969]
[2]Holzschneider, Kristina; Häring, Andreas P.; Kirsch, Stefan F.
[European Journal of Organic Chemistry, 2019, vol. 2019, # 17, p. 2824 - 2831]