Methyl 5-bromo-2,2-dimethylpentanoate

Base Information

• Chemical Name: Methyl 5-bromo-2,2-dimethylpentanoate
• CAS No.: 79520-52-8
• Molecular Formula: C8H15BrO2
• Molecular Weight: 223.11
• European Community (EC) Number: 969-087-9
• DSSTox Substance ID: DTXSID70516507
• Wikidata: Q82377973
• Mol file: 79520-52-8.mol

Synonyms:methyl 5-bromo-2,2-dimethylpentanoate;79520-52-8;Pentanoic acid, 5-bromo-2,2-dimethyl-, methyl ester;SCHEMBL4122676;DTXSID70516507;OLYOMMYVUVXSJR-UHFFFAOYSA-N;methyl-5-bromo-2,2-dimethylpentanoate;AT23328;CS-0437398;5-bromo-2,2-dimethylvaleric acid, methyl ester;EN300-7431612;5-Bromo-2,2-dimethyl-pentanoic acid methyl ester

Chemical Property of Methyl 5-bromo-2,2-dimethylpentanoate

Chemical Property:

• Boiling Point: 217.3±23.0 °C(Predicted)
• PSA: 26.30000
• Density: 1.258±0.06 g/cm3(Predicted)
• LogP: 2.36070
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 222.02554
• Heavy Atom Count: 11
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(CCCBr)C(=O)OC

Technology Process of Methyl 5-bromo-2,2-dimethylpentanoate

There total 4 articles about Methyl 5-bromo-2,2-dimethylpentanoate 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: 86.0%

Methyl isobutyrate (547-63-7,133320-07-7,67505-84-4) + 1,3-dibromo-propane (109-64-8) → 5-Bromo-2,2-dimethylpentanoic acid,methyl ester (79520-52-8)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 4h;

DOI:10.1016/j.bmc.2019.02.010

Reference yield:

2,2-dimethylpent-4-enoic acid (16386-93-9) → 5-Bromo-2,2-dimethylpentanoic acid,methyl ester (79520-52-8)

Guidance literature:

Multi-step reaction with 2 steps

1: dibenzoyl peroxide; hydrogen bromide / hexane / 5 h / 0 - 5 °C

2: sulfuric acid / 16 h / 60 - 70 °C

With sulfuric acid; hydrogen bromide; dibenzoyl peroxide; In hexane;

DOI:10.14233/ajchem.2015.17491

Reference yield:

methanol (67-56-1) + 2,2-dimethyl-5-bromopentanoic acid (82884-95-5) → 5-Bromo-2,2-dimethylpentanoic acid,methyl ester (79520-52-8)

Guidance literature:

With sulfuric acid; at 60 - 70 ℃; for 16h;

DOI:10.14233/ajchem.2015.17491

upstream raw materials:

methanol

2,2-dimethyl-5-bromopentanoic acid

2,2-dimethylpent-4-enoic acid

Methyl isobutyrate

Downstream raw materials:

5-[3-(4-Methoxycarbonyl-4-methyl-pentyloxy)-5-methyl-phenoxy]-2,2-dimethyl-pentanoic acid methyl ester

2,6-Bis-(4-methoxycarbonyl-4-methyl-pentyloxy)-benzoic acid methyl ester

5-(4-{1-[4-(4-Methoxycarbonyl-4-methyl-pentyloxy)-phenyl]-1-methyl-ethyl}-phenoxy)-2,2-dimethyl-pentanoic acid methyl ester

5-[2-Formyl-4-(4-methoxycarbonyl-4-methyl-pentyloxy)-phenoxy]-2,2-dimethyl-pentanoic acid methyl ester

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