2-Methylpent-4-ynoic acid

Base Information

• Chemical Name: 2-Methylpent-4-ynoic acid
• CAS No.: 74064-82-7
• Molecular Formula: C6H8O2
• Molecular Weight: 112.128
• DSSTox Substance ID: DTXSID90552548
• Nikkaji Number: J436.535F
• Mol file: 74064-82-7.mol

Synonyms:2-methylpent-4-ynoic acid;74064-82-7;4-Pentynoic acid, 2-methyl-;2-methylpent-4-ynoicacid;SCHEMBL1649523;DTXSID90552548;AKOS006380510;EN300-172963;F8887-8069

Chemical Property of 2-Methylpent-4-ynoic acid

Chemical Property:

• PSA: 37.30000
• LogP: 0.73040
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 112.052429494
• Heavy Atom Count: 8
• Complexity: 129

Purity/Quality:

99% ^*data from raw suppliers

2-methylpent-4-ynoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CC#C)C(=O)O

Technology Process of 2-Methylpent-4-ynoic acid

There total 4 articles about 2-Methylpent-4-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: 68.0%

propionic acid (802294-64-0,79-09-4) + propargyl bromide (106-96-7) → (+/-)-2-methylpent-4-ynoic acid (74064-82-7)

Guidance literature:

propionic acid; With N,N,N,N,N,N-hexamethylphosphoric triamide; n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at 20 ℃; for 1h;

propargyl bromide; In tetrahydrofuran; toluene; at 20 ℃; for 16h;

DOI:10.1139/v04-138

Reference yield:

methyl-prop-2-ynyl-malonic acid (4371-04-4) → (+/-)-2-methylpent-4-ynoic acid (74064-82-7)

Guidance literature:

Reference yield:

→ (+/-)-2-methylpent-4-ynoic acid (74064-82-7)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

propionic acid

propargyl bromide

methyl-prop-2-ynyl-malonic acid

Downstream raw materials:

C₂₄H₃₉NO₃Si

N-(4-fluorophenyl)-N,2-dimethyl-3-(2-phenylquinolin-4-yl)propanamide

N-(4-fluorophenyl)-N,2-dimethylpent-4-ynamide

N,2-dimethyl-3-(2-phenylquinolin-4-yl)-N-(pyridine-4-yl)propanamide

Refernces

• 1、 -. "5,11-dihydro-6H-pyrido(2,3-B)(1,4)benzodiazepin-6-ones substituted in the 11-position, processes for preparing them and pharmaceutical compositions containing these compounds". . . Retrieved 2008/06/13.