6,7-Dodecanedione

Base Information

• Chemical Name: 6,7-Dodecanedione
• CAS No.: 13757-90-9
• Molecular Formula: C12H22O2
• Molecular Weight: 198.305
• DSSTox Substance ID: DTXSID40160238
• Nikkaji Number: J102.256C
• Wikidata: Q83028601
• Pharos Ligand ID: CTTBGCYFK33X
• Metabolomics Workbench ID: 124940
• ChEMBL ID: CHEMBL1812856

Synonyms:Dodecane-6,7-dione;6,7-DODECANEDIONE;13757-90-9;CHEMBL1812856;SCHEMBL3293052;SCHEMBL10347796;DTXSID40160238;HGPCKXFCLDLIFH-UHFFFAOYSA-N;BDBM50350321

Chemical Property of 6,7-Dodecanedione

Chemical Property:

• Vapor Pressure: 0.0165mmHg at 25°C
• Boiling Point: 255.2°C at 760 mmHg
• Flash Point: 97.2°C
• Density: 0.897g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 198.161979940
• Heavy Atom Count: 14
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)C(=O)CCCCC

Technology Process of 6,7-Dodecanedione

There total 7 articles about 6,7-Dodecanedione 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: 60.0%

dodecane-6,7-diol (91635-53-9) → 7-hydroxy-dodecan-6-one (6790-20-1) + dodecane-6,7-dione (13757-90-9)

Guidance literature:

With potassium hydroxide; PS-resin; potassium hexacyanoferrate(III); 4-(benzyloxycarbonyl)-2,2,6,6-tetramethylpiperidine-1-oxyl; In water; toluene; at 20 ℃; for 8h;

DOI:10.1039/b307190c

Reference yield: 58.0%

S-2-pyridyl hexanothioate (19337-35-0) → 7-hydroxy-dodecan-6-one (6790-20-1) + dodecane-6,7-dione (13757-90-9)

Guidance literature:

With hydrogenchloride; bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; In N,N-dimethyl-formamide; toluene; at 40 ℃; for 1h;

DOI:10.1246/cl.1980.905

Reference yield: 7.0%

acetic anhydride (108-24-7) + hexanal (66-25-1) → octane-2,3-dione (585-25-1) + dodecane-6,7-dione (13757-90-9) + dimethylglyoxal (431-03-8)

Guidance literature:

cobalt(II) chloride; In acetonitrile; for 24h; Ambient temperature;

DOI:10.1039/c39870000692

upstream raw materials:

Ethyl hexanoate

S-2-pyridyl hexanothioate

acetic anhydride

hexanal

Downstream raw materials:

hexanoic acid

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