Hept-5-ynoic Acid

Base Information

• Chemical Name: Hept-5-ynoic Acid
• CAS No.: 255381-83-0
• Molecular Formula: C7H10O2
• Molecular Weight: 126.155
• Hs Code.: 2916190090
• European Community (EC) Number: 857-601-3
• Mol file: 255381-83-0.mol

Synonyms:Hept-5-ynoic Acid;255381-83-0;5-heptynoic acid;Hept-5-ynoicAcid;SCHEMBL576308;AKOS006376652;FT-0751407;EN300-129874;Z1205494323

Chemical Property of Hept-5-ynoic Acid

Chemical Property:

• Melting Point: -3.32°C (estimate)
• Refractive Index: 1.3954 (estimate)
• Boiling Point: 271.43°C (rough estimate)
• PSA: 37.30000
• Density: 1.0668 (rough estimate)
• LogP: 1.26460
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 126.068079557
• Heavy Atom Count: 9
• Complexity: 147

Purity/Quality:

hept-5-ynoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC#CCCCC(=O)O

Technology Process of Hept-5-ynoic Acid

There total 9 articles about Hept-5-ynoic Acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

hex-5-ynoic acid (53293-00-8) + methyl iodide (74-88-4) → hept-5-ynoic acid (255381-83-0)

Guidance literature:

hex-5-ynoic acid; With lithium diisopropyl amide; at -78 ℃; for 1h;

methyl iodide; With 1,3-dimethyl-2-methylenetetrahydropyrimidine;

DOI:10.1002/chem.201400380

Reference yield: 89.0%

hept-6-ynoic acid (30964-00-2) → hept-5-ynoic acid (255381-83-0)

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide; at 75 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1021/jacs.6b04646

Reference yield: 85.0%

6,7-dibromoheptanoic acid (374073-29-7) → hept-5-ynoic acid (255381-83-0)

Guidance literature:

With potassium hydroxide; PEG-2000; In water; at 120 ℃; for 8h;

DOI:10.1023/A:1011303024847

upstream raw materials:

hept-6-ynoic acid

hept-5-ynal

Pentin-⁽³⁾-yl-malonsaeure

6,7-dibromoheptanoic acid

Downstream raw materials:

oct-6-ynoic acid

Refernces

• 1、 Starostin,Ignatenko,Lapitskaya,Pivnitsky,Nikishin. "Synthesis of ω-and (ω - 1)-acetylenic acids from five-, six-, or seven-membered cycloalkanones". . p. 833 - 837. Retrieved 2001.
• 2、 Gasperini, Danila,Maggi, Lorenzo,Dupuy, Stéphanie,Veenboer, Richard M. P.,Cordes, David B.,Slawin, Alexandra M. Z.,Nolan, Steven P.. "Gold(I)-Catalysed Cyclisation of Alkynoic Acids: Towards an Efficient and Eco-Friendly Synthesis of γ-, δ- and ?-Lactones". supporting information. p. 3857 - 3862. Retrieved 2016/12/16.