2-(4-Bromophenyl)-2-oxoethyl 2-methylbutanoate

Base Information

• Chemical Name: 2-(4-Bromophenyl)-2-oxoethyl 2-methylbutanoate
• CAS No.: 100713-31-3
• Molecular Formula: C₁₃H₁₅BrO₃
• Molecular Weight: 299.164
• DSSTox Substance ID: DTXSID60554756
• Wikidata: Q82435916
• Mol file: 100713-31-3.mol

Synonyms:100713-31-3;2-(4-Bromophenyl)-2-oxoethyl 2-methylbutanoate;p-bromophenacyl 2-methylbutyrate;DTXSID60554756

Chemical Property of 2-(4-Bromophenyl)-2-oxoethyl 2-methylbutanoate

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 298.02046
• Heavy Atom Count: 17
• Complexity: 270

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(=O)OCC(=O)C1=CC=C(C=C1)Br

Technology Process of 2-(4-Bromophenyl)-2-oxoethyl 2-methylbutanoate

There total 3 articles about 2-(4-Bromophenyl)-2-oxoethyl 2-methylbutanoate 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: 49.0%

2-oxo-3(RS)-methylvaleric acid (1460-34-0) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + para-bromophenacyl bromide (99-73-0,132309-76-3) → 2-(4-bromophenyl)-2-oxoethyl 2-methylbutanoate (100713-31-3)

Guidance literature:

2-oxo-3(RS)-methylvaleric acid; formaldehyd; With dihydrogen peroxide; catalase from bovine liver; In aq. phosphate buffer; pH=7;

para-bromophenacyl bromide; In N,N-dimethyl-formamide;

DOI:10.1021/jacs.0c09994

Reference yield:

2-Methylbutanoic acid (116-53-0,600-07-7) + para-bromophenacyl bromide (99-73-0,132309-76-3) → 2-(4-bromophenyl)-2-oxoethyl 2-methylbutanoate (100713-31-3)

Guidance literature:

With potassium fluoride; In N,N-dimethyl-formamide; at 20 ℃; for 3h;

DOI:10.1021/acs.jnatprod.5b00742

Reference yield:

→ 2-(4-bromophenyl)-2-oxoethyl 2-methylbutanoate (100713-31-3)

Guidance literature:

/BRN= 3205370/;

upstream raw materials:

2-Methylbutanoic acid

para-bromophenacyl bromide

2-oxo-3(RS)-methylvaleric acid

formaldehyd