3-Butyn-2-ol, 3-methyl-, benzoate

Base Information

• Chemical Name: 3-Butyn-2-ol, 3-methyl-, benzoate
• CAS No.: 56438-73-4
• Molecular Formula: C12H12O2
• Molecular Weight: 188.226
• DSSTox Substance ID: DTXSID50204995
• Nikkaji Number: J1.338.493B
• Wikidata: Q83078485
• Mol file: 56438-73-4.mol

Synonyms:3-Butyn-2-ol, 3-methyl-, benzoate;BRN 2441711;3-Methyl-butin-1-benzoat-(3) [German];AI3-07055;Benzoic acid, 3-methyl-1-butyn-3-yl ester;3-Methyl-butin-1-benzoat-(3);3-Butyn-2-ol, 2-methyl-, benzoate;56438-73-4;DTXSID50204995;LS-47506;Benzoic acid 1,1-dimethyl-2-propynyl ester

Chemical Property of 3-Butyn-2-ol, 3-methyl-, benzoate

Chemical Property:

• Vapor Pressure: 0.00375mmHg at 25°C
• Boiling Point: 280.6°Cat760mmHg
• Flash Point: 112.7°C
• Density: 1.062g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 188.083729621
• Heavy Atom Count: 14
• Complexity: 251

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Butyn-2-ol, 3-methyl-, benzoate

There total 11 articles about 3-Butyn-2-ol, 3-methyl-, benzoate 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%

3-chloro-3-methylbut-1-yne (1111-97-3) + benzoic acid (65-85-0,8013-63-6) → 2-methylbut-3-yn-2-yl benzoate (56438-73-4)

Guidance literature:

With copper(l) iodide; caesium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 25 ℃;

DOI:10.1021/ol0476117

Reference yield: 90.0%

C15H20O2Si → 2-methylbut-3-yn-2-yl benzoate (56438-73-4)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 0.166667h;

DOI:10.1021/acs.orglett.6b00414

Reference yield: 82.0%

benzoyl chloride (98-88-4) + 2-methyl-but-3-yn-2-ol (115-19-5) → 2-methylbut-3-yn-2-yl benzoate (56438-73-4)

Guidance literature:

2-methyl-but-3-yn-2-ol; With dmap; triethylamine; In dichloromethane; at 0 ℃; for 0.166667h; Inert atmosphere;

benzoyl chloride; In dichloromethane; at 25 ℃; Inert atmosphere;

DOI:10.1021/ja209980d

upstream raw materials:

benzoyl chloride

2-methyl-but-3-yn-2-ol

Benzoyl isothiocyanate

2-methyl-1-propenylbromide

Downstream raw materials:

benzoic acid-(1,1-dimethyl-4-piperidino-but-2-ynyl ester)

4-benzoyloxy-1-diethylamino-4-methyl-pent-2-yne

α,α-dimethylallyl benzoate

1-(4-benzoyloxy-4-methyl-pent-2-ynyl)-1-methyl-piperidinium; iodide