5-Oxohexanal

Base Information

• Chemical Name: 5-Oxohexanal
• CAS No.: 505-03-3
• Molecular Formula: C6H10O2
• Molecular Weight: 114.144
• DSSTox Substance ID: DTXSID00449475
• Nikkaji Number: J807.656A
• Wikidata: Q82268949
• Metabolomics Workbench ID: 46111
• Mol file: 505-03-3.mol

Synonyms:5-oxohexanal;1,5-hexanedione;505-03-3;Soyanal;hexan-1,5-dione;g-Acetylbutyraldehyde;Bisindolylmaleimide X, HCl;SCHEMBL711379;BIM 10;DTXSID00449475;CHEBI:173392;UCAQDIQSNVAWBD-UHFFFAOYSA-N

Chemical Property of 5-Oxohexanal

Chemical Property:

• XLogP3: -0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 114.068079557
• Heavy Atom Count: 8
• Complexity: 86.5

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCCC=O

Technology Process of 5-Oxohexanal

There total 36 articles about 5-Oxohexanal 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%

7-Methoxy-7-methyl-1,2-dioxepan-3-ol (159335-79-2) → 5-oxohexanal (505-03-3)

Guidance literature:

With triphenylphosphine; In chloroform-d1; for 2h; Ambient temperature;

Reference yield: 94.0%

1-methyl-6,7,8-trioxabicyclo[3.2.1]octane (20463-40-5) → 5-oxohexanal (505-03-3)

Guidance literature:

With dimethylsulfide; In dichloromethane; for 10h; Heating;

DOI:10.1039/b305880h

Reference yield: 88.0%

hexane-1,5-diol (928-40-5) → 5-oxohexanal (505-03-3) + 5-hexanolide (823-22-3,26991-67-3)

Guidance literature:

With 1-methyl-1H-imidazole; [2,2]bipyridinyl; tetrakis(acetonitrile)copper(I) trifluoromethanesulfonate; 9-azabicyclo<3.3.1>nonane-N-oxyl; In acetonitrile; at 22 ℃; for 2h;

DOI:10.1021/jacs.5b01036

upstream raw materials:

l'ethoxy-2 methyl-6 dihydro-3,4 2H pyrrane

1-methylcyclopent-1-ene

acetone

acrolein

Downstream raw materials:

1,9-dimethyl-9-aza-bicyclo[3.3.1]nonan-3-one

1-methyl-9-aza-bicyclo[3.3.1]nonan-3-one

hexane-1,5-diol

6-hydroxy-hexadec-7-yn-2-one