2-Propynoic acid, 2,4,6-trimethylphenyl ester

Base Information

• Chemical Name: 2-Propynoic acid, 2,4,6-trimethylphenyl ester
• CAS No.: 60998-72-3
• Molecular Formula: C12H12O2
• Molecular Weight: 188.226
• DSSTox Substance ID: DTXSID30464338
• Nikkaji Number: J1.340.699E
• Wikidata: Q82289623
• Mol file: 60998-72-3.mol

Synonyms:60998-72-3;2-Propynoic acid, 2,4,6-trimethylphenyl ester;DTXSID30464338

Chemical Property of 2-Propynoic acid, 2,4,6-trimethylphenyl ester

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 188.083729621
• Heavy Atom Count: 14
• Complexity: 249

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)OC(=O)C#C)C

Technology Process of 2-Propynoic acid, 2,4,6-trimethylphenyl ester

There total 7 articles about 2-Propynoic acid, 2,4,6-trimethylphenyl ester 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: 90.0%

2-propynoyl chloride (50277-65-1) + Mesitol (527-60-6) → 2,4,6-Trimethylphenylpropiolat (60998-72-3)

Guidance literature:

Mesitol; With sodium hydride; In diethyl ether; for 0.5h;

2-propynoyl chloride; In diethyl ether; at -78 ℃; for 0.5h;

DOI:10.1002/(SICI)1522-2675(20000510)83:5<1022::AID-HLCA1022>3.0.CO;2-Y

Reference yield: 90.0%

2,4,6-trimethylphenyl carbonochloridate (7693-47-2) + sodium propargylate (920-38-7) → 2,4,6-Trimethylphenylpropiolat (60998-72-3)

Guidance literature:

In tetrahydrofuran; at 25 - 45 ℃; for 18h;

DOI:10.1002/(SICI)1522-2675(20000510)83:5<1022::AID-HLCA1022>3.0.CO;2-Y

Reference yield: 70.0%

Mesitol (527-60-6) + trifluoroacetic anhydride (407-25-0) + Propiolic acid (471-25-0) → 2,4,6-Trimethylphenylpropiolat (60998-72-3) + Trifluoressigsaeure-(2,4,6-trimethyl-phenylester) (1737-55-9) + (E)-3-Propynoyloxy-acrylic acid 2,4,6-trimethyl-phenyl ester

Guidance literature:

Propiolic acid; With lithium hydride; In tetrahydrofuran; at 5 ℃; for 3h;

trifluoroacetic anhydride; In tetrahydrofuran; at 20 ℃; for 1h;

Mesitol; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.1002/(SICI)1522-2675(20000510)83:5<1022::AID-HLCA1022>3.0.CO;2-Y

upstream raw materials:

2-propynoyl chloride

Mesitol

2,4,6-trimethylphenyl carbonochloridate

sodium propargylate

Downstream raw materials:

4,6,8-trimethyl-2H-cyclohepta[b]furan-2-one