3,6-Octanedione

Base Information

• Chemical Name: 3,6-Octanedione
• CAS No.: 2955-65-9
• Molecular Formula: C8H14O2
• Molecular Weight: 142.198
• Hs Code.: 2914190090
• European Community (EC) Number: 922-430-6
• UNII: 56742H0Z37
• DSSTox Substance ID: DTXSID7073309
• Nikkaji Number: J427.195E
• Wikidata: Q27896657
• Mol file: 2955-65-9.mol

Synonyms:3,6-Octanedione;octane-3,6-dione;2955-65-9;3,6-octandione;56742H0Z37;3,6-octaendione;Octan-3,6-dion;SCHEMBL619312;DTXSID7073309;UNII-56742H0Z37;AMY42063;BBL104114;MFCD03093028;STL557929;AKOS006279724;MS-20797;CS-0152646;FT-0614777;Y14693;J-017564;Q27896657

Chemical Property of 3,6-Octanedione

Chemical Property:

• Vapor Pressure: 0.078mmHg at 25°C
• Melting Point: 34-36℃
• Refractive Index: 1.419
• Boiling Point: 227.3 °C at 760 mmHg
• Flash Point: 82.4 °C
• PSA: 34.14000
• Density: 0.918 g/cm³
• LogP: 1.72480
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly)
• XLogP3: 0.5
• 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:

98%,99%, ^*data from raw suppliers

3,6-Octanedione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CCC(=O)CC
• Uses: It is involved in enzymic stereoselective reduction of diketones into chiral diols It is involved in enzymic stereoselective reduction of diketones into chiral diols.

Technology Process of 3,6-Octanedione

There total 34 articles about 3,6-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: 100.0%

1-Ethyl-2-vinyl-cyclobutane-1,2-diol (187873-44-5) → octane-3,6-dione (2955-65-9)

Guidance literature:

at 315 ℃; for 2h;

DOI:10.1016/S0040-4039(01)80441-X

Reference yield: 97.0%

oct-4-ene-3,6-dione (101567-53-7) → octane-3,6-dione (2955-65-9)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; for 2h;

DOI:10.1016/S0040-4020(98)00936-3

Reference yield: 82.0%

bis (ethyl-2 dioxolanne-1,3 yl-2)-1,2 ethane (85796-31-2) → octane-3,6-dione (2955-65-9)

Guidance literature:

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

upstream raw materials:

diethyl ether

N,N,N',N'-tetraethylsuccinamide

ethylmagnesium bromide

4-oxo-hexanoic acid diethylamide

Downstream raw materials:

4a,6a-diethyl-hexahydro-1,4-dioxa-6b-aza-cyclopenta[cd]pentalene

4a,6a-diethyl-2a-methyl-hexahydro-1,4-dioxa-6b-aza-cyclopenta[cd]pentalene

2a,4a,6a-triethyl-hexahydro-1,4-dioxa-6b-aza-cyclopenta[cd]pentalene

1-propyl-2,5-diethylpyrrole

Refernces

• 1、 Murugesan, Dinakaran,Mital, Alka,Kaiser, Marcel,Shackleford, David M.,Morizzi, Julia,Katneni, Kasiram,Campbell, Michael,Hudson, Alan,Charman, Susan A.,Yeates, Clive,Gilbert, Ian H.. "Discovery and structure-activity relationships of pyrrolone antimalarials". supporting information. p. 2975 - 2990. Retrieved 2013/05/23.
• 2、 Xue, Song,Li, Le-Zhen,Liu, Yong-Kang,Guo, Qing-Xiang. "Zinc-mediated chain extension reaction of 1,3-diketones to 1,4-diketones and diastereoselective synthesis of trans-1,2-disubstituted cyclopropanols". . p. 215 - 218. Retrieved 2007/10/03.