Methyl 2,2-dimethylbut-3-ynoate

Base Information

• Chemical Name: Methyl 2,2-dimethylbut-3-ynoate
• CAS No.: 95924-34-8
• Molecular Formula: C7H10O2
• Molecular Weight: 126.155
• Hs Code.: 2915601990
• European Community (EC) Number: 839-143-6
• DSSTox Substance ID: DTXSID80569827
• Wikidata: Q82457063
• Mol file: 95924-34-8.mol

Synonyms:Methyl 2,2-dimethylbut-3-ynoate;95924-34-8;2,2-DIMETHYL-3-BUTYNOIC ACID METHYL ESTER;MFCD14635870;METHYL 2,2-DIMETHYL-3-BUTYNOATE;3-Butynoic acid, 2,2-dimethyl-, methyl ester;SCHEMBL1464716;Methyl2,2-dimethylbut-3-ynoate;DTXSID80569827;JALDGRUZXZRJGJ-UHFFFAOYSA-N;AB9700;AKOS022183408;AS-44985;SY041176;CS-0197693;EN300-1223399;F2147-4037

Chemical Property of Methyl 2,2-dimethylbut-3-ynoate

Chemical Property:

• Boiling Point: 138.5±23.0 °C(Predicted)
• PSA: 26.30000
• Density: 0.960±0.06 g/cm3(Predicted)
• LogP: 0.81880
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 126.068079557
• Heavy Atom Count: 9
• Complexity: 159

Purity/Quality:

98% ^*data from raw suppliers

2,2-Dimethyl-3-butynoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C#C)C(=O)OC
• Uses: An intermediate for the synthesis of Terbinafine.

Technology Process of Methyl 2,2-dimethylbut-3-ynoate

There total 8 articles about Methyl 2,2-dimethylbut-3-ynoate 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%

methyl 2,2-dimethyl-3-O-(trifluoromethanesulfonate)-but-3-enoate (143225-17-6) → 2,2-dimethyl-3-butynoic acid methyl ester (95924-34-8)

Guidance literature:

With pyridine; at 70 - 90 ℃; for 90.5h;

Reference yield: 96.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 2,2-dimethyl-3-butynoic acid (56663-76-4) → 2,2-dimethyl-3-butynoic acid methyl ester (95924-34-8)

Guidance literature:

In diethyl ether;

DOI:10.1021/ja963416e

Reference yield: 61.0%

methanol (67-56-1) + 2,2-dimethyl-3-butynoic acid (56663-76-4) → 2,2-dimethyl-3-butynoic acid methyl ester (95924-34-8)

Guidance literature:

With dimethoxypropane; toluene-4-sulfonic acid; Heating;

DOI:10.1021/jm00010a029

upstream raw materials:

methanol

2,2-dimethyl-3-butynoic acid

diazomethane

ethyl 2,2-dimethyl-3-oxobutanoate

Downstream raw materials:

methyl 4-(2-butyramido-5-nitrophenyl)-2,2-dimethylbut-3-ynoate

(E)-2,2-dimethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-but-3-enoic acid methyl ester

3-((4-((4-(3-(3-(2-methylbut-3-yn-2-yl)-1-(p-tolyl)-1H-pyrazol-5-yl)ureido)naphthalen-1-yl)oxy)pyrimidin-2-yl)amino)-N-(2-morpholinoethyl)-5-(trifluoromethoxy)benzamide

1-(4-((2-((3-methoxy-5-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)phenyl)amino)-pyrimidin-4-yl)oxy)naphthalen-1-yl)-3-(3-(2-methylbut-3-yn-2-yl)-1-(p-tolyl)-1H-pyrazol-5-yl)urea

Refernces

• 1、 -. "MACROCYCLIC INHIBITORS OF FLAVIVIRIDAE VIRUSES". . . Retrieved 2017/08/01.
• 2、 -. "MACROCYCLIC INHIBITORS OF FLAVIVIRIDAE VIRUSES". . . Retrieved 2014/01/08.