4,7-Dioxooctanoic acid

Base Information

• Chemical Name: 4,7-Dioxooctanoic acid
• CAS No.: 20577-46-2
• Molecular Formula: C8H12O4
• Molecular Weight: 172.181
• NSC Number: 54637
• DSSTox Substance ID: DTXSID60288180
• Wikidata: Q27144082
• Metabolomics Workbench ID: 1641
• Mol file: 20577-46-2.mol

Synonyms:4,7-dioxooctanoic acid;20577-46-2;4,7-dioxo-octanoic acid;NSC54637;4,7-dioxocaprylic acid;4,7-diketocaprylic acid;CHEBI:73742;DTXSID60288180;LMFA01060156;NSC-54637;AKOS024356604;Q27144082

Chemical Property of 4,7-Dioxooctanoic acid

Chemical Property:

• Vapor Pressure: 4.3E-06mmHg at 25°C
• Boiling Point: 358°C at 760 mmHg
• Flash Point: 184.5°C
• Density: 1.152g/cm³
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 172.07355886
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,7-Dioxooctanoic acid

There total 12 articles about 4,7-Dioxooctanoic acid 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: 62.0%

methyl ester of 5-methyl-3-(2-furyl)propanoic acid (1456-12-8) → 4,7-dioxooctanoic acid (20577-46-2)

Guidance literature:

With sulfuric acid; acetic acid; In water; at 110 ℃; for 15h;

DOI:10.1002/cbic.201700210

Reference yield: 50.0%

(E)-4-(furan-2-yl)but-3-en-2-one (623-15-4) → 4,7-dioxooctanoic acid (20577-46-2)

Guidance literature:

With hydrogenchloride; acetic acid; In methanol; cyclohexane; for 24h; Product distribution; Heating; 3 solvent (H₂O); two phase system, also without MeOH;

Reference yield: 42.0%

α-ketoglutaric acid (328-50-7) + methyl vinyl ketone (78-94-4,25038-87-3) → 4,7-dioxooctanoic acid (20577-46-2)

Guidance literature:

With triethylamine; 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride; In 1,4-dioxane; at 80 ℃;

upstream raw materials:

4-(furan-2-yl)but-3-en-2-one

4,7-dioxo-2-octenoic acid

1-furan-2-yl-but-3-en-2-one

3-(5'-methyl-2'-furyl)propanoic acid

Downstream raw materials:

gamma-octalactone

3-(5'-methyl-2'-furyl)propanoic acid

decane

dodecane-2,5-dione