Methyl 2-methylhexanoate

Base Information

• Chemical Name: Methyl 2-methylhexanoate
• CAS No.: 2177-81-3
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID30334183
• Nikkaji Number: J1.731.735K
• Mol file: 2177-81-3.mol

Synonyms:Methyl 2-methylhexanoate;2177-81-3;Methyl2-methylhexanoate;2-Methylhexanoic acid, methyl ester;methyl alpha-methylhexanoate;SCHEMBL2779851;DTXSID30334183;CHEBI:167364;2-Methylhexanoic acid methyl ester;AKOS006280246;Hexanoic acid, 2-methyl, methyl ester

Chemical Property of Methyl 2-methylhexanoate

Chemical Property:

• PSA: 26.30000
• LogP: 1.98570
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 99.4

Purity/Quality:

99% ^*data from raw suppliers

METHYL 2-METHYLHEXANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C)C(=O)OC

Technology Process of Methyl 2-methylhexanoate

There total 8 articles about Methyl 2-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:

methanol (67-56-1) + 1-hexene (592-41-6,25067-06-5) + carbon monoxide (201230-82-2) → methyl heptanoate (106-73-0) + methyl 2-methylcaproate (2177-81-3)

Guidance literature:

With toluene-4-sulfonic acid; triphenylphosphine; palladium-complexed polyamidoamine dendrimer; In toluene; at 115 ℃; for 22h; under 7757.22 Torr;

DOI:10.1021/jo0301853

Reference yield:

methanol (67-56-1) + 1-hexene (592-41-6,25067-06-5) → methyl heptanoate (106-73-0) + methyl 2-methylcaproate (2177-81-3)

Guidance literature:

With toluene-4-sulfonic acid; triphenylphosphine; [PdCl2(Ph2PNHpy-κ²P,N)]; In toluene; at 90 ℃; for 12h; under 37503.8 Torr;

DOI:10.1039/b704615b

Reference yield:

1-hexene (592-41-6,25067-06-5) → heptanal (111-71-7) + n-heptan1ol (111-70-6) + methyl heptanoate (106-73-0) + methyl 2-methylcaproate (2177-81-3)

Guidance literature:

RhH₂(O₂COH)(P(i-Pr)3)2; In tetrahydrofuran; at 120 ℃; for 20h; Yield given. Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1016/S0040-4039(00)85762-7

upstream raw materials:

1-hexene

hexane

methyl diazoacetate

methanol

Downstream raw materials:

2-methylhexan-1-ol

2-Methyl-1,1-bis-(4-methoxy-phenyl)-hexen-⁽¹⁾

1-bromo-2-methylhexane

12-methylhexadecanoic acid