2,7-Dimethyloctane-3,6-dione

Base Information

• Chemical Name: 2,7-Dimethyloctane-3,6-dione
• CAS No.: 51513-41-8
• Molecular Formula: C10H18O2
• Molecular Weight: 170.252
• European Community (EC) Number: 871-244-0
• DSSTox Substance ID: DTXSID50460812
• Nikkaji Number: J409.442E
• Wikidata: Q82284965
• Mol file: 51513-41-8.mol

Synonyms:2,7-dimethyloctane-3,6-dione;51513-41-8;2,7-dimethyl-octane-3,6-dione;3,6-Octanedione, 2,7-dimethyl-;SCHEMBL620412;2,7-dimethyl-3,6-octanedione;DTXSID50460812;BCA51341;MFCD22570644;AKOS027322898;EN300-199578;F71323

Chemical Property of 2,7-Dimethyloctane-3,6-dione

Chemical Property:

• Boiling Point: 100-102 °C
• PSA: 34.14000
• Density: 0.902±0.06 g/cm3(Predicted)
• LogP: 2.21680
• XLogP3: 1.6
• 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:

≥99.0% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2,7-Dimethyloctane-3,6-dione

There total 16 articles about 2,7-Dimethyloctane-3,6-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: 95.0%

2-Isobutyryl-5-methyl-4-oxo-hexanoic acid methyl ester (157872-91-8) → 2,7-dimethyl-octane-3,6-dione (51513-41-8)

Guidance literature:

With sodium hydroxide; for 2h; Ambient temperature;

DOI:10.1016/S0040-4039(00)73139-X

Reference yield: 82.0%

bis (isopropyl-2 dioxolanne-1,3 yl-2)-1,2 ethane (85796-32-3) → 2,7-dimethyl-octane-3,6-dione (51513-41-8)

Guidance literature:

With sulfuric acid; In 1,4-dioxane; for 3h; Ambient temperature;

Reference yield: 40.0%

4-methyl-3-oxo-pentanoic acid; monopotassium salt → 2,7-dimethyl-octane-3,6-dione (51513-41-8)

Guidance literature:

In 1,4-dioxane; water; anodic oxidation, 0,25 A/cm2, 2,2 V;

upstream raw materials:

isopropylmagnesium chloride

succinic acid diethyl ester

3-methyl-butan-2-one

1,3-dibromo-3-methyl-2-butanone

Downstream raw materials:

2-(2,5-Di-isopropyl-pyrrol-1-yl)amino-4,5-dihydro-1H-imidazole

2,7-dimethyl-3,6-octanediol

(S*,R*)-2,7-dimethyl-3,6-octanediol

(S*,S*)-2,7-dimethyl-3,6-octanediol