2,4-Hexanedione

Base Information

• Chemical Name: 2,4-Hexanedione
• CAS No.: 3002-24-2
• Molecular Formula: C6H10O2
• Molecular Weight: 114.144
• Hs Code.: 2914190090
• European Community (EC) Number: 221-094-1
• NSC Number: 88937
• UNII: FMD32E86EP
• DSSTox Substance ID: DTXSID0062769
• Nikkaji Number: J35.921A
• Wikidata: Q26841317
• Mol file: 3002-24-2.mol

Synonyms:2,4-hexanedione

Chemical Property of 2,4-Hexanedione

Chemical Property:

• Appearance/Colour: clear colourless to yellow liquid
• Vapor Pressure: 2.3mmHg at 25°C
• Melting Point: 240-241℃
• Refractive Index: 1.47686 (14.9℃)
• Boiling Point: 161.225 °C at 760 mmHg
• PKA: pK1:8.49(enol);9.32(keto) (25°C)
• Flash Point: 53.59 °C
• PSA: 34.14000
• Density: 0.937 g/cm³
• LogP: 0.94460
• Storage Temp.: 2-8°C
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068079557
• Heavy Atom Count: 8
• Complexity: 105

Purity/Quality:

99% ^*data from raw suppliers

Hexane-2,4-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CC(=O)C

Technology Process of 2,4-Hexanedione

There total 27 articles about 2,4-Hexanedione 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: 58.0%

lithio potassio acetone (82958-29-0) + Ethyl propionate (105-37-3,20741-13-3) → hexane-2,4-dione (3002-24-2)

Guidance literature:

In diethyl ether; at -78 ℃; for 0.0166667h;

DOI:10.1021/ja00526a069

Reference yield:

methanol (67-56-1) + 2,4-hexadiyne (2809-69-0) + sulfuric acid (7664-93-9) + mercury(II) sulfate → hexane-2,4-dione (3002-24-2) + 3,4-hexanedione (4437-51-8) + 2,5-hexanedione (110-13-4)

Guidance literature:

Reference yield:

ethyl acetate (141-78-6) → hexane-2,4-dione (3002-24-2) + heptane-2,4-dione (7307-02-0) + Ethyl propionate (105-37-3,20741-13-3) + butanoic acid ethyl ester (105-54-4)

Guidance literature:

upstream raw materials:

2,4-hexadiyne

propionic acid

ethyl acetate

butanone

Downstream raw materials:

sulfanilic acid-(4-ethyl-6-methyl-pyrimidin-2-ylamide)

3,3-dimethyl-2,4-pentanedione

2-acetyl-1-ethyl-3-phenylpropenone

4-acetyl-5-hydroxy-2,3-diphenyl-5-ethylisoxazolidine