Methyl 3-bromobutanoate

Base Information

• Chemical Name: Methyl 3-bromobutanoate
• CAS No.: 21249-59-2
• Molecular Formula: C5H9BrO2
• Molecular Weight: 181.029
• Hs Code.: 2915900090
• European Community (EC) Number: 244-294-0
• DSSTox Substance ID: DTXSID30885165
• Nikkaji Number: J226.175H
• Mol file: 21249-59-2.mol

Synonyms:Methyl 3-bromobutanoate;21249-59-2;Methyl 3-bromobutyrate;3-Bromobutyric acid methyl ester;Butanoic acid, 3-bromo-, methyl ester;2-Bromo methyl butyrate;Butanoic acid,3-bromo-, methyl ester;Methyl3-bromobutanoate;methyl 3-bromo-butyrate;Methyl 3-bromobutanoate #;SCHEMBL2895728;DTXSID30885165;WAA24959;EINECS 244-294-0;MFCD00039174;AKOS006273207;Butyric acid, 3-bromo-, methyl ester;AS-50313;CS-0154070;FT-0615216;O11908

Chemical Property of Methyl 3-bromobutanoate

Chemical Property:

• Vapor Pressure: 3.94mmHg at 25°C
• Refractive Index: 1.453
• Boiling Point: 149.9 °C at 760 mmHg
• Flash Point: 77.4 °C
• PSA: 26.30000
• Density: 1.413 g/cm³
• LogP: 1.33290
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 179.97859
• Heavy Atom Count: 8
• Complexity: 82.5

Purity/Quality:

97% ^*data from raw suppliers

METHYL 3-BROMOBUTANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)OC)Br

Technology Process of Methyl 3-bromobutanoate

There total 4 articles about Methyl 3-bromobutanoate 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:

methanol (67-56-1) + 3-bromobutyric acid (2623-86-1) → methyl 3-bromopropionic acid methyl ester (21249-59-2)

Guidance literature:

With hydrogen bromide;

DOI:10.1021/ja01134a033

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + 3-bromobutyric acid (2623-86-1) → methyl 3-bromopropionic acid methyl ester (21249-59-2)

Guidance literature:

In diethyl ether;

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + 4-Brom-1-cyclopropyl-penten-(1) → methyl 3-bromopropionic acid methyl ester (21249-59-2)

Guidance literature:

Multistep reaction; (i) O₃, AcOH, Ac₂O, (ii) aq. H₂O₂, (iii) /BRN= 102415/, Et₂O;

upstream raw materials:

methanol

3-bromobutyric acid

diazomethane

Downstream raw materials:

Methyl 3-(N-phenylamino)butyrate

methyl 3-methyl-4-oxo-4-phenylbutanoate

methyl N-benzyl-2-(2-methoxycarbonyl-1-methylethyl)azetidine-2-carboxylate

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