2,7-Dimethyloctane-4,5-dione

Base Information

• Chemical Name: 2,7-Dimethyloctane-4,5-dione
• CAS No.: 5633-85-2
• Molecular Formula: C10H18O2
• Molecular Weight: 170.252
• Hs Code.: 2914190090
• DSSTox Substance ID: DTXSID80579860
• Wikidata: Q82470497
• Mol file: 5633-85-2.mol

Synonyms:2,7-Dimethyloctane-4,5-dione;5633-85-2;SCHEMBL108864;DTXSID80579860

Chemical Property of 2,7-Dimethyloctane-4,5-dione

Chemical Property:

• PSA: 34.14000
• LogP: 2.21680
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 149

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)C(=O)CC(C)C
• Use Description: 2,7-Dimethyl-4,5-octanedione, a chemical compound, has several applications in different fields. In the pharmaceutical and flavor industries, it serves as a crucial ingredient for the synthesis of various pharmaceutical compounds and flavoring agents. Its role is significant in enhancing the aroma and taste of food products, beverages, and perfumes. Additionally, in analytical chemistry, it can be utilized as a reagent for the detection and quantification of certain metal ions, contributing to precise metal analysis. Moreover, in academic research and organic chemistry, this compound is employed as a building block for the synthesis of complex organic molecules, facilitating studies in chemical synthesis and chemical biology. Its multifaceted applications highlight its importance in improving flavor profiles, supporting pharmaceutical development, enabling metal analysis, and advancing chemical research across these diverse fields.

Technology Process of 2,7-Dimethyloctane-4,5-dione

There total 5 articles about 2,7-Dimethyloctane-4,5-dione 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:

diethyl ether (60-29-7,927820-24-4) + isovaleryl bromide (35447-68-8) → Ethyl isovalerate (108-64-5) + 2,7-dimethyl-octane-4,5-dione (5633-85-2)

Guidance literature:

man setzt das erhaltenen Isovalerylmagnesiumbromid mit weiterem Isovalerylbromid um und zerlegt anschliessend mit Wasser; Prod_.5:Aethylbromid;

Reference yield:

6-methyl-heptane-2,3,4-trione (922-24-7) + isovaleraldehyde (590-86-3) → 2,7-dimethyl-octane-4,5-dione (5633-85-2)

Guidance literature:

DOI:10.1021/ja01077a066

Reference yield:

2,7-dimethyl-5-hydroxy-4-octanone (6838-51-3) → 2,7-dimethyl-octane-4,5-dione (5633-85-2)

Guidance literature:

With copper diacetate; acetic acid;

upstream raw materials:

2,7-dimethyl-5-hydroxy-4-octanone

isovaleraldehyde

6-methyl-heptane-2,3,4-trione

isovaleryl bromide

Downstream raw materials:

2,5-dihydroxy-3,6-diisopropyl-1,4-benzoquinone

3,3-Dimethyl-2-hydroxy-2-<2-methyl-propyl>-cyclobutanon

2,6-bis(5,6-bis(iso-butyl)-1,2,4-triazin-3-yl)pyridine

(-)-(4S,5S)-2,7-dimethyl-4,5-diacetamidooctane