Pentanoic acid, 3-methyl-2-oxo-, ethyl ester

Base Information

• Chemical Name: Pentanoic acid, 3-methyl-2-oxo-, ethyl ester
• CAS No.: 26516-27-8
• Deprecated CAS: 123434-11-7
• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.197
• European Community (EC) Number: 638-879-3,640-030-7
• UNII: 5V9ZD1U3Q9
• DSSTox Substance ID: DTXSID40885358
• Nikkaji Number: J1.365.447F
• Mol file: 26516-27-8.mol

Synonyms:ethyl 3-methyl-2-oxopentanoate;26516-27-8;Pentanoic acid, 3-methyl-2-oxo-, ethyl ester;5V9ZD1U3Q9;UNII-5V9ZD1U3Q9;2-Oxo-3-methylpentanoic acid ethyl ester;3-Methyl-2-oxo-valeric Acid Ethyl Ester;SCHEMBL1088298;FEMA NO. 4903;DTXSID40885358;HCDYSXWWIWPQEN-UHFFFAOYSA-N;pentanoic acid,3-methyl-2-oxo-,ethyl ester

Chemical Property of Pentanoic acid, 3-methyl-2-oxo-, ethyl ester

Chemical Property:

• Vapor Pressure: 0.253mmHg at 25°C
• Boiling Point: 205.2°C at 760 mmHg
• Flash Point: 77.1°C
• PSA: 43.37000
• Density: 0.979g/cm³
• LogP: 1.16470
• Solubility.: Dichloromethane; Diethyl ether
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(=O)C(=O)OCC
• Uses: 3-Methyl-2-oxo-valeric Acid Ethyl Ester is an intermediate in the synthesis of 3-Methyl-2-oxovaleric Acid Sodium Salt (M326420). It is an α-ketomonocarboxylic acid that triggers insulin release by acting upon receptor sites which differ from those occupied by amino acids. 4-Methyl-2-oxovaleric Acid is an analogue of Isoleucine.

Technology Process of Pentanoic acid, 3-methyl-2-oxo-, ethyl ester

There total 9 articles about Pentanoic acid, 3-methyl-2-oxo-, ethyl ester 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: 52.0%

s-butyl bromide (78-76-2,5787-31-5) + oxalic acid diethyl ester (95-92-1) → Ethyl α-oxo-β-methylvalerate (123434-11-7,26516-27-8)

Guidance literature:

s-butyl bromide; With iodine; magnesium; In tetrahydrofuran; at 20 ℃; for 2.5h; Inert atmosphere; Reflux;

oxalic acid diethyl ester; In tetrahydrofuran; at -78 ℃; for 4h;

DOI:10.1021/jacs.0c09994

Reference yield: 30.0%

carbon monoxide (201230-82-2) + (2-methylpropyl)lithium (920-36-5,90269-51-5) + Diethyl carbonate (105-58-8,76619-83-5) → Ethyl α-oxo-β-methylvalerate (123434-11-7,26516-27-8)

Guidance literature:

In tetrahydrofuran; diethyl ether; pentane; a) -110 deg C, 2 h, b) to r.t.;

DOI:10.1021/jo00020a014

Reference yield:

sec-butylmagnesium bromide (671795-46-3) + oxalic acid diethyl ester (95-92-1) → Ethyl α-oxo-β-methylvalerate (123434-11-7,26516-27-8)

Guidance literature:

In diethyl ether; water;

upstream raw materials:

sec-butylmagnesium bromide

oxalic acid diethyl ester

ethyl 3-(2-mewthoxyethyl)-3-methylglycidate

C₄H₉BrCd

Downstream raw materials:

2-oxo-3(RS)-methylvaleric acid

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