Ethyl 2,2-dimethyl-3-oxohexanoate

Base Information

• Chemical Name: Ethyl 2,2-dimethyl-3-oxohexanoate
• CAS No.: 7702-08-1
• Molecular Formula: C10H18O3
• Molecular Weight: 186.251
• NSC Number: 54808
• DSSTox Substance ID: DTXSID40288229
• Wikidata: Q82024550
• Mol file: 7702-08-1.mol

Synonyms:7702-08-1;ethyl 2,2-dimethyl-3-oxohexanoate;NSC54808;SCHEMBL18799245;DTXSID40288229;NSC-54808;AKOS010951873

Chemical Property of Ethyl 2,2-dimethyl-3-oxohexanoate

Chemical Property:

• Vapor Pressure: 0.164mmHg at 25°C
• Boiling Point: 213.5°Cat760mmHg
• Flash Point: 81.4°C
• Density: 0.958g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 186.125594432
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)C(C)(C)C(=O)OCC

Technology Process of Ethyl 2,2-dimethyl-3-oxohexanoate

There total 6 articles about Ethyl 2,2-dimethyl-3-oxohexanoate 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: 91.0%

ethyl butyroyl acetate (3249-68-1) + methyl iodide (74-88-4) → ethyl 2,2-dimethyl-3-oxohexanoate (7702-08-1)

Guidance literature:

ethyl butyroyl acetate; With sodium hydride; In tetrahydrofuran; mineral oil; at 20 ℃; for 0.005h; Inert atmosphere;

methyl iodide; In tetrahydrofuran; mineral oil; for 24h; Inert atmosphere; Reflux;

DOI:10.1039/c8cc04532a

Reference yield:

butyryl chloride (141-75-3) + Ethyl isobutyrate (97-62-1) → ethyl 2,2-dimethyl-3-oxohexanoate (7702-08-1)

Guidance literature:

With diethyl ether; triphenylmethyl sodium;

Reference yield:

ethyl 2-bromoisobutyrate (600-00-0) + butanoic acid anhydride (106-31-0) → ethyl 2,2-dimethyl-3-oxohexanoate (7702-08-1)

Guidance literature:

With mercury dichloride; zinc; In diethyl ether; benzene;

upstream raw materials:

ethyl 2-bromoisobutyrate

propyl cyanide

butyryl chloride

Ethyl isobutyrate

Downstream raw materials:

2-(2-hydroxymethyl-3,3-dimethyl-2-propyl-cyclopropyl)-N,N-dimethylacetamide

2-(2-hydroxymethyl-3,3-dimethyl-2-propyl-cyclopropyl)-N,N-dimethylacetamide

n-propyl isopropyl ketone

Refernces