Methyl 7-methyloctanoate

Base Information

• Chemical Name: Methyl 7-methyloctanoate
• CAS No.: 2177-86-8
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• Hs Code.: 2915900090
• European Community (EC) Number: 297-320-8
• DSSTox Substance ID: DTXSID80918457
• Nikkaji Number: J1.737.711F
• Wikidata: Q82890562
• Mol file: 2177-86-8.mol

Synonyms:methyl 7-methyloctanoate;5129-53-3;METHYL ISONONANOATE;EINECS 297-320-8;93409-96-2;Octanoic acid, 7-methyl, methyl ester;6-Methyl-heptanecarboxylicacidmethylester;Octanoic acid, 7-methyl-, methyl ester;methyl-7-methyl-octanoate;SCHEMBL5056126;DTXSID80918457;IEHIOXQFWRLVGR-UHFFFAOYSA-N;7-methyloctanoic acid methyl ester;AKOS006271593;AM20120585;FT-0693803

Chemical Property of Methyl 7-methyloctanoate

Chemical Property:

• Vapor Pressure: 0.413mmHg at 25°C
• Refractive Index: 1.421
• Boiling Point: 195.7 °C at 760 mmHg
• Flash Point: 71.4 °C
• PSA: 26.30000
• Density: 0.872 g/cm³
• LogP: 2.76590
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 119

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCCCC(=O)OC

Technology Process of Methyl 7-methyloctanoate

There total 22 articles about Methyl 7-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: 69.2%

methanol (67-56-1) + oct-1-ene (111-66-0,25068-25-1) + carbon monoxide (201230-82-2) → nonanoic acid methyl ester (1731-84-6) + methyl 2-methyloctanoate (2177-86-8) + 2-ethyl-heptanoic acid methyl ester (816-63-7)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; toluene-4-sulfonic acid; triphenylphosphine; In toluene; at 104.84 ℃; under 15001.5 Torr; Pressure; Concentration; regioselective reaction;

DOI:10.1007/s11172-020-2935-z

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:

methanol (67-56-1) + oct-1-ene (111-66-0,25068-25-1) + carbon monoxide (201230-82-2) → nonan-1-al (124-19-6) + 2-methyl-1-octanal (49642-49-1,55352-42-6,72598-55-1,7786-29-0) + nonanoic acid methyl ester (1731-84-6) + methyl 2-methyloctanoate (2177-86-8)

Guidance literature:

With palladium(II) acetylacetonate; 2-(dicyclohexylphosphino)-1-(2-(dicyclohexylphosphino)naphthalen-1-yl)-1H-pyrrole; hydrogen; toluene-4-sulfonic acid; In diethylene glycol dimethyl ether; at 100 ℃; under 30003 Torr; regioselective reaction; Inert atmosphere;

DOI:10.1002/chem.200900700

upstream raw materials:

methanol

oct-1-ene

carbon monoxide

P-toluenesulfonyl cyanide

Downstream raw materials:

3,3′-O,O-(dotriacontane-1,32-diyl)bis{2-O-[(10RS)-10-methylhexadecyl]-sn-glycerol}

1-O-benzyl-3-O-[(10RS)-10-methylheptadec-16-en-1-yl]-2-O-[(10RS)-methylhexadecyl]-sn-glycerol

1-O-benzyl-3-O-(heptadec-16-en-1-yl)-2-O-[(10RS)-10-methylhexadecyl]-sn-glycerol

2-methyl-1-octanal

Refernces

• 1、 Xia, Shi-Ping,Ding, Guang-Rong,Zhang, Rui,Han, Li-Jun,Xu, Bao-Hua,Zhang, Suo-Jiang. "Ruthenium complex immobilized on supported ionic-liquid-phase (SILP) for alkoxycarbonylation of olefins with CO2". . p. 3073 - 3080. Retrieved 2021/05/05.
• 2、 -. "Method for preparing organic carboxylic ester through combined catalysis of aryl bidentate phosphine ligand". Paragraph 0045. . Retrieved 2020/05/29.