4-Acetyl-5-oxohexanoic acid

Base Information

• Chemical Name: 4-Acetyl-5-oxohexanoic acid
• CAS No.: 54605-46-8
• Molecular Formula: C8H12O4
• Molecular Weight: 172.1785
• Hs Code.: 2918300090
• NSC Number: 134529
• DSSTox Substance ID: DTXSID90300066
• Nikkaji Number: J89.882A
• Wikidata: Q82042851
• Mol file: 54605-46-8.mol

Synonyms:4-acetyl-5-oxohexanoic acid;54605-46-8;NSC134529;SCHEMBL516386;DTXSID90300066;NSC-134529

Chemical Property of 4-Acetyl-5-oxohexanoic acid

Chemical Property:

• Vapor Pressure: 7.74E-06mmHg at 25°C
• Boiling Point: 350.1°Cat760mmHg
• Flash Point: 179.7°C
• PSA: 71.44000
• Density: 1.149g/cm³
• LogP: 0.64540
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 172.07355886
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C(CCC(=O)O)C(=O)C

Technology Process of 4-Acetyl-5-oxohexanoic acid

There total 5 articles about 4-Acetyl-5-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: 52.0%

ethyl 4-acetyl-5-oxohexanoate (2832-10-2) → 4-acetyl-5-oxohexanoic acid (54605-46-8)

Guidance literature:

With sulfuric acid; In tetrahydrofuran; water; at 20 ℃; for 14h;

DOI:10.1021/jo402768r

Reference yield:

3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]hept-7-yl)propanoic acid (1142402-46-7) → 4-acetyl-5-oxohexanoic acid (54605-46-8)

Guidance literature:

With ferrocene; oxygen; In water; acetonitrile; at 74.84 ℃;

DOI:10.1016/j.mencom.2017.07.017

Reference yield:

β-Propiolactone (57-57-8) + acetylacetone (123-54-6,81235-32-7) → 4-acetyl-5-oxohexanoic acid (54605-46-8)

Guidance literature:

With hydrogenchloride; sodium hydroxide;

DOI:10.1021/ja01149a132

upstream raw materials:

β-Propiolactone

acetylacetone

ethyl 4-acetyl-5-oxohexanoate

3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]hept-7-yl)propanoic acid

Downstream raw materials:

4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester