2-Ethylpentanoic acid

Base Information

• Chemical Name: 2-Ethylpentanoic acid
• CAS No.: 20225-24-5
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• European Community (EC) Number: 243-608-3
• UNII: JC688J0RH8
• DSSTox Substance ID: DTXSID10875701
• Nikkaji Number: J280.487E
• Wikidata: Q27281430
• Metabolomics Workbench ID: 154
• ChEMBL ID: CHEMBL4866386
• Mol file: 20225-24-5.mol

Synonyms:2-EPAA;2-ethyl-2-propylacetic acid

Chemical Property of 2-Ethylpentanoic acid

Chemical Property:

• Vapor Pressure: 0.082mmHg at 25°C
• Refractive Index: 1.4214 (589.3 nm 25℃)
• Boiling Point: 209.2°Cat760mmHg
• PKA: pK1:4.71 (20°C)
• Flash Point: 102.8°C
• PSA: 37.30000
• Density: 0.935g/cm³
• LogP: 1.89730
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 88.9

Purity/Quality:

98%Min ^*data from raw suppliers

2-EthylpentanoicAcidE818000 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CC)C(=O)O
• Uses: 2-Ethylpentanoic Acid is a known metabolite and analog of valproic acid (V094750). Experimental results have shown potential acute anticonvulsant and toxic effects exhibited by 2-Ethylpentanoic Acid.

Technology Process of 2-Ethylpentanoic acid

There total 33 articles about 2-Ethylpentanoic 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: 39.0%

2-ethyl-2-cyano-valeric acid methyl ester (56344-83-3,56344-84-4,101714-95-8) → 2-ethylvaleric acid (20225-24-5)

Guidance literature:

With sulfuric acid; In water; at 140 ℃; for 15h;

Reference yield: 30.0%

formic acid ethyl ester (109-94-4) + hexan-1-ol (111-27-3) → 2-methyl-2-ethylbutanoic acid (19889-37-3) + 2-ethylvaleric acid (20225-24-5) + 2,2-dimethyl-n-valeric acid (1185-39-3) + ethyl ester of 2-ethylpentanoic acid (43164-26-7) + ethyl α-methyl-α-ethylbutyrate (19945-14-3) + ethyl ester of 2,2-dimethylpentanoic acid (5837-93-4)

Guidance literature:

sulfuric acid; at 55 ℃; Product distribution; var. ratio of reagents and catalyst, var. addition rate, var. temperature;

Reference yield: 18.6%

hexane (110-54-3) + carbon monoxide (201230-82-2) → 2-ethylvaleric acid (20225-24-5) + 2-methylhexanoic acid (4536-23-6)

Guidance literature:

With dipotassium peroxodisulfate; C₂₆H₃₈Cu₃N₄O₁₆; water; In acetonitrile; at 60 ℃; for 6h; Reagent/catalyst; Autoclave; Green chemistry;

DOI:10.1039/c6nj02150f

upstream raw materials:

2,5‐dimethylthiophene‐3‐carboxylic acid

ethyl-propyl-malonic acid

2-ethyl-1-pentanol

3-iodohexane

Downstream raw materials:

4-[5-(2-Ethyl-pentanoylamino)-1-methyl-1H-indol-3-ylmethyl]-3-methoxy-benzoic acid

3-ethyl-hexan-2-one

(+)(S)-ethylpropylacetic acid ethyl ester

2-ethyl-valeric acid anilide

Refernces

• 1、 Dühren, Ricarda,Kucmierczyk, Peter,Jackstell, Ralf,Franke, Robert,Beller, Matthias. "Ruthenium-catalysed hydroxycarbonylation of olefins". . p. 2026 - 2030. Retrieved 2021/04/09.
• 2、 Kirillova, Marina V.,Fernandes, Tiago A.,André, Vania,Kirillov, Alexander M.. "Mild C-H functionalization of alkanes catalyzed by bioinspired copper(ii) cores". supporting information. p. 7706 - 7714. Retrieved 2019/08/30.