Methyl 5-methylhexanoate

Base Information

• Chemical Name: Methyl 5-methylhexanoate
• CAS No.: 2177-83-5
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID50334185
• Nikkaji Number: J125.763C
• Wikidata: Q82099892
• Metabolomics Workbench ID: 44974
• Mol file: 2177-83-5.mol

Synonyms:Methyl 5-methylhexanoate;2177-83-5;methyl 5-methylcaproate;Hexanoic acid, 5-methyl-, methyl ester;METHYL5-METHYLHEXANOATE;Methyl isoheptanoate;methyl 5-methyl hexanoate;SCHEMBL130826;DTXSID50334185;CHEBI:179944;5-Methylhexanoic acid methyl ester;LMFA07010957;AKOS006274687;FT-0693570

Chemical Property of Methyl 5-methylhexanoate

Chemical Property:

• PSA: 26.30000
• LogP: 1.98570
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 97.4

Purity/Quality:

99% ^*data from raw suppliers

METHYL 5-METHYLHEXANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CCCC(=O)OC

Technology Process of Methyl 5-methylhexanoate

There total 13 articles about Methyl 5-methylhexanoate 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: 88.0%

ethanol (64-17-5) + 5-methylhexanoic acid (628-46-6) → methyl 5-methylhexanoate (2177-83-5)

Guidance literature:

With sulfuric acid;

DOI:10.1016/S0040-4039(00)88779-1

Reference yield: 86.0%

methanol (67-56-1) + 5-methylhexanal (1860-39-5) → methyl 5-methylhexanoate (2177-83-5)

Guidance literature:

With tert.-butylhydroperoxide; potassium carbonate; In water; at 60 ℃; for 6h;

DOI:10.1039/c5ra14665h

Reference yield:

5-methylhexanoic acid (628-46-6) → methyl 5-methylhexanoate (2177-83-5)

Guidance literature:

With sulfuric acid; In methanol;

upstream raw materials:

diazomethane

5-methylhexanoic acid

4-Methyl-pentadien-(1,4)-carbonsaeure-⁽¹⁾-methylester

methanol

Downstream raw materials:

5-methyl-1-hexanol

5-methylhexyl bromide