2-Ethyl-3-methylpentanoic acid

Base Information

• Chemical Name: 2-Ethyl-3-methylpentanoic acid
• CAS No.: 22414-77-3
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• European Community (EC) Number: 244-975-2
• DSSTox Substance ID: DTXSID70945070
• Nikkaji Number: J285.502J
• Mol file: 22414-77-3.mol

Synonyms:2-ethyl-3-methylpentanoic acid;22414-77-3;2-Ethyl-3-methylvaleric acid;Pentanoic acid,2-ethyl-3-methyl-;EINECS 244-975-2;2,3-Diathylbuttersaure;SCHEMBL2944717;DTXSID70945070;AKOS006279111

Chemical Property of 2-Ethyl-3-methylpentanoic acid

Chemical Property:

• Vapor Pressure: 0.000573mmHg at 25°C
• Boiling Point: 298.3°C at 760 mmHg
• PKA: 4.83±0.25(Predicted)
• Flash Point: 195.4°C
• PSA: 37.30000
• Density: 1.044g/cm³
• LogP: 2.14330
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

2-ETHYL-3-METHYLPENTANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(CC)C(=O)O

Technology Process of 2-Ethyl-3-methylpentanoic acid

There total 5 articles about 2-Ethyl-3-methylpentanoic acid 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: 75.0%

3-methylvaleric acid (105-43-1,22160-40-3) + ethyl iodide (75-03-6) → Valnoctic Acid (22414-77-3)

Guidance literature:

3-methylvaleric acid; With lithium diisopropyl amide; In tetrahydrofuran; at -20 ℃; for 0.25h;

With N,N,N,N,N,N-hexamethylphosphoric triamide; In tetrahydrofuran; at 4 ℃; for 0.0833333h;

ethyl iodide; In tetrahydrofuran; at 0 - 20 ℃; for 1h; Further stages.;

DOI:10.1021/jm7009233

Reference yield:

3-methyl-hexane (589-34-4) + carbon monoxide (201230-82-2) → 2,4-dimethylhexanoic acid (42329-90-8,42330-37-0,130248-45-2,70621-82-8) + 2-methyl-2-ethylpentanoic acid (5343-52-2,72335-48-9) + Valnoctic Acid (22414-77-3) + 2,3-dimethylhexanoic acid (41065-92-3)

Guidance literature:

With dipotassium peroxodisulfate; 2BF₄^(1-)*4B⁽³⁺⁾*4C₆H₁₂NO₃^(3-)*4Cu⁽²⁺⁾*4HO^(1-)*O^(2-); water; In acetonitrile; at 60 ℃; for 6h; under 15201 Torr;

DOI:10.1016/j.apcata.2011.05.009

Reference yield:

C6H10O2(2-)*2Li(1+) + ethyl iodide (75-03-6) → Valnoctic Acid (22414-77-3)

Guidance literature:

C₆H₁₀O₂^(2-)*2Li⁽¹⁺⁾; ethyl iodide; In tetrahydrofuran; at 0 - 20 ℃; for 1h;

With hydrogenchloride; water; In tetrahydrofuran; pH=1 - 2;

upstream raw materials:

ethyl-sec-butyl-malonic acid

3-methylvaleric acid

ethyl iodide

3-methyl-hexane

Downstream raw materials:

valnocatmide

3-methyl-2-ethyl pentanol

Refernces

• 1、 Hen, Naama,Bialer, Meir,Yagen, Boris. "Syntheses and evaluation of anticonvulsant activity of novel branched alkyl carbamates". experimental part. p. 2835 - 2845. Retrieved 2012/06/15.
• 2、 Hen, Naama,Bialer, Meir,Wlodarczyk, Bogdan,Finnell, Richard H.,Yagen, Boris. "Syntheses and evaluation of anticonvulsant profile and teratogenicity of novel amide derivatives of branched aliphatic carboxylic acids with 4-aminobenzensulfonamide". experimental part. p. 4177 - 4186. Retrieved 2010/09/04.