4,5-Octanedione

Base Information

• Chemical Name: 4,5-Octanedione
• CAS No.: 5455-24-3
• Molecular Formula: C8H14O2
• Molecular Weight: 142.198
• Hs Code.: 2914190090
• European Community (EC) Number: 611-166-4
• NSC Number: 23256
• UNII: 9OCI30QIY0
• DSSTox Substance ID: DTXSID50202971
• Nikkaji Number: J110.624D
• Wikidata: Q27272822
• ChEMBL ID: CHEMBL1812854
• Mol file: 5455-24-3.mol

Synonyms:4,5-Octanedione;octane-4,5-dione;5455-24-3;Bibutyryl;n-Octane-4,5-dione;4,5-Octadione;UNII-9OCI30QIY0;9OCI30QIY0;CHEMBL1812854;NSC-23256;4,5-OCTANE DIONE;NSC23256;DIPROPYL DIKETONE;SCHEMBL108642;FEMA NO. 4533;DTXSID50202971;BDBM50350319;NSC 23256;FT-0617223;Q27272822

Chemical Property of 4,5-Octanedione

Chemical Property:

• Vapor Pressure: 1.65mmHg at 25°C
• Melting Point: 14.93°C (estimate)
• Refractive Index: 1.4559 (estimate)
• Boiling Point: 168°Cat760mmHg
• Flash Point: 56.5°C
• PSA: 34.14000
• Density: 0.918g/cm³
• LogP: 1.72480
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 111

Purity/Quality:

99% ^*data from raw suppliers

4,5-OCTANEDIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)C(=O)CCC

Technology Process of 4,5-Octanedione

There total 26 articles about 4,5-Octanedione 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: 75.0%

4-octene (592-99-4,7642-15-1,14850-23-8) → octane-4,5-dione (5455-24-3) + butyric acid (107-92-6)

Guidance literature:

With potassium permanganate; iron(III) chloride; In acetone; at -78 - 20 ℃; for 15.5h;

DOI:10.1016/S0040-4020(02)01227-9

Reference yield: 61.0%

butyraldehyde (123-72-8) → 2,3-hexanedione (3848-24-6) + octane-4,5-dione (5455-24-3)

Guidance literature:

With acetic anhydride; cobalt(II) chloride; In acetonitrile; at 20 ℃; for 24h;

DOI:10.1021/jo00072a041

Reference yield: 41.0%

4-Octyne (1942-45-6) → butyroin (496-77-5) + octane-4,5-dione (5455-24-3) + α,β-epoxy-4-octanone (5162-93-6)

Guidance literature:

With dihydrogen peroxide; methyltrioxorhenium(VII); In dichloromethane; for 48h;

DOI:10.1021/jo00129a010

upstream raw materials:

butanoic acid ethyl ester

styrene oxide

butyryl chloride

4-Octyne

Downstream raw materials:

2,2-dipropylglycolic acid

butyric acid

2-phenylindolizine

2,3-Dipropyl-quinolizinylium; bromide