2-Oxepanone, 3-acetyl- (9CI)

Base Information

• Chemical Name: 2-Oxepanone, 3-acetyl- (9CI)
• CAS No.: 530103-61-8
• Molecular Formula: C8H12O3
• Molecular Weight: 156.181
• Hs Code.: 2932209090
• DSSTox Substance ID: DTXSID40413337
• Nikkaji Number: J1.878.268E
• Mol file: 530103-61-8.mol

Synonyms:2-Oxepanone, 3-acetyl- (9CI)

Chemical Property of 2-Oxepanone, 3-acetyl- (9CI)

Chemical Property:

• Melting Point: 57 °C
• Boiling Point: 310.2±35.0 °C(Predicted)
• PKA: 12.15±0.20(Predicted)
• PSA: 43.37000
• Density: 1.092±0.06 g/cm3(Predicted)
• LogP: 0.91870
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 156.078644241
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1CCCCOC1=O

Technology Process of 2-Oxepanone, 3-acetyl- (9CI)

There total 6 articles about 2-Oxepanone, 3-acetyl- (9CI) 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: 85.0%

trimethyl[(4,5,6,7-tetrahydro-2-oxepinyl)oxy]silane (87532-05-6) + acetic anhydride (108-24-7) → α-acetyl-ε-caprolactone (530103-61-8)

Guidance literature:

With titanium tetrachloride; In dichloromethane; at -70 - 23 ℃; for 1.5h;

DOI:10.1055/s-2002-31907

Reference yield: 85.0%

α-(1-hydroxy)ethyl-ε-caprolactone (473915-00-3) → α-acetyl-ε-caprolactone (530103-61-8)

Guidance literature:

With Dess-Martin periodane; at 23 ℃; for 1h;

DOI:10.1055/s-2002-31907 DOI:10.1016/S0040-4020(03)00511-8

Reference yield: 48.0%

hexahydro-2H-oxepin-2-one (502-44-3,24980-41-4,80137-66-2) + Acetyl cyanide (631-57-2) → α-acetyl-ε-caprolactone (530103-61-8)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexanes; at -78 ℃; for 0.75h;

hexahydro-2H-oxepin-2-one; In tetrahydrofuran; hexanes; at -78 ℃; for 1.25h;

Acetyl cyanide; In tetrahydrofuran; hexanes; at -78 ℃; for 0.166667h;

upstream raw materials:

trimethyl[(4,5,6,7-tetrahydro-2-oxepinyl)oxy]silane

acetic anhydride

α-(1-hydroxy)ethyl-ε-caprolactone

hexahydro-2H-oxepin-2-one

Downstream raw materials:

5-(4-hydroxy-butyl)-6-methyl-2-(2,4,6-trimethyl-phenylamino)-pyrimidin-4-ol