Methyl 2,2-dimethyloctanoate

Base Information

• Chemical Name: Methyl 2,2-dimethyloctanoate
• CAS No.: 14250-74-9
• Molecular Formula: C11H22O2
• Molecular Weight: 186.294
• Hs Code.: 2915900090
• European Community (EC) Number: 238-123-9
• DSSTox Substance ID: DTXSID30162064
• Nikkaji Number: J216.924J
• Wikidata: Q83030589
• Mol file: 14250-74-9.mol

Synonyms:Methyl 2,2-dimethyloctanoate;14250-74-9;EINECS 238-123-9;Octanoic acid, 2,2-dimethyl, methyl ester;SCHEMBL5703634;DTXSID30162064;2,2-Dimethyloctanoic acid methyl ester;Octanoic acid, 2,2-dimethyl-, methyl ester

Chemical Property of Methyl 2,2-dimethyloctanoate

Chemical Property:

• Vapor Pressure: 0.281mmHg at 25°C
• Boiling Point: 203.2°Cat760mmHg
• Flash Point: 76.7°C
• PSA: 26.30000
• Density: 0.871g/cm³
• LogP: 3.15600
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 150

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)C(=O)OC

Technology Process of Methyl 2,2-dimethyloctanoate

There total 5 articles about Methyl 2,2-dimethyloctanoate 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: 45.0%

methyl octanate (111-11-5) + methyl iodide (74-88-4) → methyl 2-methyloctanoate (2177-86-8) + methyl 2,2-dimethyloctanoate (14250-74-9)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide;

Reference yield: 3.3%

1-hexene (592-41-6,25067-06-5) + Methyl isobutyrate (547-63-7,133320-07-7,67505-84-4) → methyl 2,2-dimethyloctanoate (14250-74-9)

Guidance literature:

With dimanganese decacarbonyl; chloroform; at 120 ℃; for 2h; Product distribution; Mechanism; further reagents (tert-butyl peroxide) (T = 140 deg C);

DOI:10.1007/BF00953584

Reference yield:

ethene (74-85-1) + Methyl isobutyrate (547-63-7,133320-07-7,67505-84-4) → 2,2-dimethyl-butanoic acid methyl ester (813-67-2) + 2,2-dimethyl-hexanoic acid methyl ester (813-69-4) + methyl 2,2-dimethyloctanoate (14250-74-9)

Guidance literature:

With di-tert-butyl peroxide; at 140 ℃; for 4h; Yield given. Yields of byproduct given;

DOI:10.1007/BF00963419

upstream raw materials:

1-hexene

Methyl isobutyrate

ethene

methyl octanate

Refernces

• 1、 Ikonnikov, N. S.,Lamova, N. I.,Terent'ev, A. B.,Freidlina, R. Kh.. "CHAIN-TRANSFER CONSTANTS IN THE TELOMERIZATION OF ETHYLENE AND PROPYLENE BY METHYL ISOBUTYRATE". . p. 1898 - 1902. Retrieved 1981.
• 2、 -. "2,5,6,7-tetranor-4,8-inter-m-phenylene PGI2 derivatives". . . Retrieved 2008/06/13.