Ethyl 3,4-dimethylpentanoate

Base Information

• Chemical Name: Ethyl 3,4-dimethylpentanoate
• CAS No.: 6570-83-8
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• DSSTox Substance ID: DTXSID50516469
• Nikkaji Number: J813.883D
• Mol file: 6570-83-8.mol

Synonyms:Ethyl 3,4-dimethylpentanoate;6570-83-8;SCHEMBL10289814;DTXSID50516469;EN300-1703510

Chemical Property of Ethyl 3,4-dimethylpentanoate

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 119

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(C)C(C)C

Technology Process of Ethyl 3,4-dimethylpentanoate

There total 2 articles about Ethyl 3,4-dimethylpentanoate 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: 17.0%

diazoacetic acid ethyl ester (623-73-4) + methylbutane (78-78-4) → 4-methyl-hexanoic acid ethyl ester (1561-10-0) + ethyl isoamylacetate (10236-10-9) + 3,3-dimethyl-valeric acid ethyl ester (80246-75-9) + ethyl 3,4-dimethylpentanoate (6570-83-8) + C11H20O4 + C11H20O4

Guidance literature:

With C₁₅HBBr₃F₁₈N₆^(1-)*Ag⁽¹⁺⁾*C₄H₈O; In water; at 20 ℃; regioselective reaction;

DOI:10.1021/acscatal.6b03669

Reference yield:

diazoacetic acid ethyl ester (623-73-4) + methylbutane (78-78-4) → 4-methyl-hexanoic acid ethyl ester (1561-10-0) + ethyl isoamylacetate (10236-10-9) + 3,3-dimethyl-valeric acid ethyl ester (80246-75-9) + ethyl 3,4-dimethylpentanoate (6570-83-8)

Guidance literature:

With carbon dioxide; (hydrotris{[3,5-bis(trifluoromethyl)-4-bromo]pyrazol-1-yl}borate)Cu(NCMe); at 40 ℃; for 8h; under 76005.1 Torr; Reagent/catalyst; regioselective reaction; Schlenk technique; Supercritical conditions;

DOI:10.1002/cctc.201500610

Reference yield:

ethyl 3,4-dimethylpentanoate (6570-83-8) → 1-bromo-3,4-dimethyl-pentane (6570-92-9)

Guidance literature:

Multi-step reaction with 2 steps

1: LiAlH₄ / diethyl ether

2: PBr₃

With lithium aluminium tetrahydride; phosphorus tribromide; In diethyl ether;

DOI:10.1016/0039-128X(66)90069-9

upstream raw materials:

diazoacetic acid ethyl ester

methylbutane

Downstream raw materials:

1-bromo-3,4-dimethyl-pentane