4-Ethylhexanoic acid

Base Information

• Chemical Name: 4-Ethylhexanoic acid
• CAS No.: 6299-66-7
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• NSC Number: 44869
• UNII: COT3ZV32XS
• DSSTox Substance ID: DTXSID80212200
• Nikkaji Number: J641.454K
• Wikidata: Q83087250
• Metabolomics Workbench ID: 218
• Mol file: 6299-66-7.mol

Synonyms:4-ETHYLHEXANOIC ACID;Hexanoic acid, 4-ethyl-;6299-66-7;4-ethyl-hexanoic acid;Hexanoic acid,4-ethyl-;COT3ZV32XS;NSC 44869;NSC-44869;UNII-COT3ZV32XS;SCHEMBL1009649;DTXSID80212200;CHEBI:179955;KJYXVWHRKCNYKU-UHFFFAOYSA-N;NSC44869;LMFA01020149;AKOS011596388;CS-0240052;EN300-223579;F88099;A1-08735

Chemical Property of 4-Ethylhexanoic acid

Chemical Property:

• Vapor Pressure: 0.0182mmHg at 25°C
• Refractive Index: 1.435
• Boiling Point: 234.6 °C at 760 mmHg
• Flash Point: 116.6 °C
• PSA: 37.30000
• Density: 0.926 g/cm³
• LogP: 2.28740
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 95.4

Purity/Quality:

99.5% ^*data from raw suppliers

4-Ethylhexanoic acid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)CCC(=O)O

Technology Process of 4-Ethylhexanoic acid

There total 17 articles about 4-Ethylhexanoic 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: 45.0%

2-(2-ethyl-butyl)-malonic acid (1191453-87-8) → 4-ethylhexanoic acid (6299-66-7)

Guidance literature:

at 195 ℃; for 2h;

Reference yield: 38.0%

triethylcarbinyl bromide (73908-04-0) + carbon dioxide (124-38-9,18923-20-1) → 4-ethylhexanoic acid (6299-66-7)

Guidance literature:

With nickel(II) iodide; manganese; C₃₆H₄₀N₂; In N,N-dimethyl-formamide; at 25 ℃; for 20h; under 760.051 Torr; regioselective reaction;

DOI:10.1038/nature22316

Reference yield: 38.0%

→ 4-ethylhexanoic acid (6299-66-7)

Guidance literature:

With nickel(II) iodide; manganese; 2,9-dihexyl-4,7-diphenyl-1,10-phenanthroline;

upstream raw materials:

4-vinyl-hexa-3,5-dienoic acid

4-Ethyl-hex-3-enoic acid

C₁₆H₂₂O₃

pentan-3-one

Downstream raw materials:

2-Ethylbutanoic acid

Refernces

• 1、 Juliá-Hernández, Francisco,Moragas, Toni,Cornella, Josep,Martin, Ruben. "Remote carboxylation of halogenated aliphatic hydrocarbons with carbon dioxide". . p. 84 - 88. Retrieved 2017/05/12.
• 2、 -. "AMIDE COMPOUND AND MEDICINAL USE THEREOF". . . Retrieved 2013/02/27.