Ethyl 2-methyloctanoate

Base Information

• Chemical Name: Ethyl 2-methyloctanoate
• CAS No.: 30982-02-6
• Molecular Formula: C11H22O2
• Molecular Weight: 186.294
• DSSTox Substance ID: DTXSID10340888
• Nikkaji Number: J870.605K
• Mol file: 30982-02-6.mol

Synonyms:Ethyl 2-methyloctanoate;30982-02-6;2-Methyloctanoic acid ethyl ester;2-methyl-octanoic acid ethyl ester;Octanoic acid, 2-methyl-, ethyl ester;Ethyl 2-methyloctanoate #;SCHEMBL3673850;DTXSID10340888;AKOS006316519;BS-22289

Chemical Property of Ethyl 2-methyloctanoate

Chemical Property:

• PSA: 26.30000
• LogP: 3.15600
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 2-methyloctanoate

There total 5 articles about Ethyl 2-methyloctanoate 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: 10.0%

ethanol (64-17-5) + 2-iodooctane (36049-78-2,557-36-8) + carbon monoxide (201230-82-2) → 2-octene (111-67-1) + oct-1-ene (111-66-0,25068-25-1) + ethyl 2-methylcaprylate (30982-02-6)

Guidance literature:

With potassium carbonate; In hexane; for 15h; under 15200 Torr; Irradiation;

DOI:10.1021/ja964124g

Reference yield:

ethanol (64-17-5) + 2-iodooctane (36049-78-2,557-36-8) → 2-oxyethyl octane (63028-01-3) + ethyl pelargonate (123-29-5) + ethyl 2-methylcaprylate (30982-02-6)

Guidance literature:

With carbon monoxide; bis-triphenylphosphine-palladium(II) chloride; In various solvent(s); at 100 ℃; for 24h; under 38000 Torr;

DOI:10.1021/jo00013a050

Reference yield:

ethanol (64-17-5) + oct-1-ene (111-66-0,25068-25-1) + carbon monoxide (201230-82-2) → ethyl pelargonate (123-29-5) + ethyl 2-methylcaprylate (30982-02-6)

Guidance literature:

tungsten hexacarbonyl; tin(ll) chloride; In ethanol; at 180 ℃; for 10h; under 150012 Torr; Product distribution; further catalyst;

upstream raw materials:

ethanol

2-iodooctane

carbon monoxide

oct-1-ene

Downstream raw materials:

2-methyloctan-1-ol

Refernces

• 1、 Li, Haoquan,Dong, Kaiwu,Jiao, Haijun,Neumann, Helfried,Jackstell, Ralf,Beller, Matthias. "The scope and mechanism of palladium-catalysed Markovnikov alkoxycarbonylation of alkenes". . p. 1159 - 1166. Retrieved 2016/11/28.
• 2、 Yamamoto, Yoshikazu,Koizumi, Toru,Katagiri, Kosuke,Furuya, Yui,Danjo, Hiroshi,Imamoto, Tsuneo,Yamaguchi, Kentaro. "Facile synthesis of highly congested 1,2-diphosphinobenzenes from bis(phosphine)boronium salts". . p. 6103 - 6106. Retrieved 2007/10/03.