2,4-Dimethylhexanoic acid

Base Information

• Chemical Name: 2,4-Dimethylhexanoic acid
• CAS No.: 70621-82-8
• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 144.214
• European Community (EC) Number: 274-702-2
• DSSTox Substance ID: DTXSID10962428
• Nikkaji Number: J288.739H
• Mol file: 70621-82-8.mol

Synonyms:2,4-DIMETHYLHEXANOIC ACID;70621-82-8;EINECS 274-702-2;42329-90-8;2,4-Dimethyl hexanoic acid;Hexanoic acid, 2,4-dimethyl-;SCHEMBL1572858;DTXSID10962428;(+)-2,4-dimethyl-hexanoic acid;AKOS011383897;CS-0237412;FT-0691437;2-Hydroxy-3-(aminomethyl)pyridinehydrochloride;EN300-1832358

Chemical Property of 2,4-Dimethylhexanoic acid

Chemical Property:

• Vapor Pressure: 0.0231mmHg at 25°C
• Refractive Index: 1.433
• Boiling Point: 230.6 °C at 760 mmHg
• Flash Point: 104.8 °C
• PSA: 37.30000
• Density: 0.924 g/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:

98%Min ^*data from raw suppliers

2,4-DIMETHYLHEXANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)CC(C)C(=O)O

Technology Process of 2,4-Dimethylhexanoic acid

There total 10 articles about 2,4-Dimethylhexanoic 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: 80.0%

(S)-1-iodo-2-methyl-butane (29394-58-9) + Lithium 2-lithiopropionate → (2RS,4S)-(+)-2,4-Dimethylhexansaeure (42329-90-8,42330-37-0,70621-82-8,130248-45-2)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; In tetrahydrofuran; at -15 ℃; for 2h;

DOI:10.1002/anie.198707841

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:

→ 2,4-dimethylhexanoic acid (42329-90-8,42330-37-0,130248-45-2,70621-82-8)

Guidance literature:

With sodium hydroxide; hydrazine hydrate; diethylene glycol; Reagens 4:Methanol;

upstream raw materials:

(S)-1-iodo-2-methyl-butane

3-methyl-hexane

carbon monoxide

(2S)-2-methyl-1-butanol