Pentan-3-yl bromoacetate

Base Information

• Chemical Name: Pentan-3-yl bromoacetate
• CAS No.: 59956-49-9
• Molecular Formula: C7H13 Br O2
• Molecular Weight: 209.083
• NSC Number: 406059
• DSSTox Substance ID: DTXSID50324223
• Wikidata: Q82083727
• Mol file: 59956-49-9.mol

Synonyms:NSC 406059;59956-49-9;NSC406059;Pentan-3-yl bromoacetate;SCHEMBL9298460;Bromoacetic acid, 3-pentyl ester;DTXSID50324223;NSC-406059

Chemical Property of Pentan-3-yl bromoacetate

Chemical Property:

• Vapor Pressure: 0.411mmHg at 25°C
• Boiling Point: 195.9°Cat760mmHg
• Flash Point: 80.6°C
• Density: 1.297g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 208.00989
• Heavy Atom Count: 10
• Complexity: 99.8

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)OC(=O)CBr

Technology Process of Pentan-3-yl bromoacetate

There total 2 articles about Pentan-3-yl bromoacetate 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: 84.0%

2-pentanol (584-02-1) + bromoacetic acid (79-08-3) → bromoacetic acid,3-pentyl ester (59956-49-9)

Guidance literature:

With sulfuric acid; In benzene; for 5h; Reflux;

DOI:10.1016/j.tet.2010.10.067

Reference yield:

2-pentanol (584-02-1) + ethyl bromoacetate (105-36-2) → bromoacetic acid,3-pentyl ester (59956-49-9)

Guidance literature:

With sulfuric acid;

DOI:10.1021/jo50017a022

Reference yield: 92.0%

bromoacetic acid,3-pentyl ester (59956-49-9) + triphenylphosphine (603-35-0) → [2-oxo-2-(3'-pentyloxy)ethyl]triphenylphosphonium bromide (1262515-99-0)

Guidance literature:

In benzene; at 20 ℃; for 16h; Inert atmosphere;

DOI:10.1016/j.tet.2010.10.067

upstream raw materials:

2-pentanol

ethyl bromoacetate

bromoacetic acid

Downstream raw materials:

3''-pentyl (3S,5R,αS)-3-[N-benzyl-N-(α-methylbenzyl)amino]-4-[2',2';-dimethyl-N(3')-tert-butoxycarbonyl-1',3'-oxazolidin-5'-yl]butanoate

3'-pentyl (R,R)-3-(N-benzyloxycarbonylamino)-4-[N(3')-tert-butoxycarbonyl-2',2'-dimethyl-1',3-oxazolidin-5'-yl]butanoate

3''-pentyl (R,R,R)-3-[N-benzyl-N-(α-methylbenzyl)amino]-4-[2',2';-dimethyl-N(3')-tert-butoxycarbonyl-1',3'-oxazolidin-5'-yl]butanoate

[2-oxo-2-(3'-pentyloxy)ethyl]triphenylphosphonium bromide