2-oxohexanoic acid

Base Information

• Chemical Name: 2-oxohexanoic acid
• CAS No.: 2492-75-3
• Molecular Formula: C6H10 O3
• Molecular Weight: 130.144
• Hs Code.: 2918300090
• European Community (EC) Number: 827-761-9
• DSSTox Substance ID: DTXSID70179631
• Nikkaji Number: J206.093K
• Wikidata: Q27102314
• Metabolomics Workbench ID: 1531
• ChEMBL ID: CHEMBL3247426
• Mol file: 2492-75-3.mol

Synonyms:2-Ketocaproicacid; 2-Ketohexanoic acid; 2-Oxocaproic acid; 2-Oxohexanoic acid; a-Ketocaproic acid; a-Ketohexanoic acid; a-Oxo-n-caproic acid; a-Oxocaproic acid

Chemical Property of 2-oxohexanoic acid

Chemical Property:

• Vapor Pressure: 0.15mmHg at 25°C
• Boiling Point: 198.7°Cat760mmHg
• Flash Point: 88.3°C
• PSA: 54.37000
• Density: 1.09g/cm³
• LogP: 0.83030
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 130.062994177
• Heavy Atom Count: 9
• Complexity: 118

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-OxohexanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)C(=O)O
• Uses: 2-Oxohexanoic Acid (cas# 2492-75-3) has been useful in a biological study that investigated the impact of glutathione on wines oxidative stability.

Technology Process of 2-oxohexanoic acid

There total 4 articles about 2-oxohexanoic 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: 97.0%

3-Butyl-1,2,5-trioxa-spiro[5.5]undecan-4-one → 2-oxohexanoic acid (2492-75-3) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4)

Guidance literature:

triethylamine; In dichloromethane; at 20 - 25 ℃; for 16h;

DOI:10.1039/c39860001701

Reference yield: 81.0%

C16H24O4 → 2-Adamantanone (700-58-3) + 2-oxohexanoic acid (2492-75-3)

Guidance literature:

triethylamine; In dichloromethane; at 20 - 25 ℃; for 16h;

DOI:10.1039/c39860001701

Reference yield:

α-ketoglutaric acid (328-50-7) + D-norleucine (327-56-0) → D-Glutamic acid (6893-26-1,21675-62-7,23009-64-5,25104-13-6,84960-48-5,25513-46-6) + 2-oxohexanoic acid (2492-75-3)

Guidance literature:

With pyridoxal 5'-phosphate; recombinant Lactobacillus salivarius UCC₁₁₈ D-amino acid aminotransferase; In aq. phosphate buffer; at 30 ℃; for 0.0166667h; pH=7.5; Enzymatic reaction;

DOI:10.1016/j.molcatb.2013.04.013

upstream raw materials:

α-ketoglutaric acid

D-norleucine

Downstream raw materials:

ethyl 2-oxohexanoate

D-norleucine

2-oxo-propionic acid

L-Norleucine

Refernces

• 1、 Jefford, Charles W.,Rossier, Jean-Claude,Boukouvalas, John. "Eliminative Ring Fission of 1,2,4-Trioxan-5-ones. A New Approach to α-Keto Acids". . p. 1701 - 1702. Retrieved 2007/10/02.