3-Oxo-1-phenylbutyl acetate

Base Information

• Chemical Name: 3-Oxo-1-phenylbutyl acetate
• CAS No.: 56894-87-2
• Molecular Formula: C12H14O3
• Molecular Weight: 206.241
• DSSTox Substance ID: DTXSID40510335
• Nikkaji Number: J1.381.740E
• Mol file: 56894-87-2.mol

Synonyms:3-oxo-1-phenylbutyl acetate;(3-oxo-1-phenylbutyl) acetate;56894-87-2;DTXSID40510335

Chemical Property of 3-Oxo-1-phenylbutyl acetate

Chemical Property:

• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)CC(C1=CC=CC=C1)OC(=O)C

Technology Process of 3-Oxo-1-phenylbutyl acetate

There total 13 articles about 3-Oxo-1-phenylbutyl acetate 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: 91.0%

Isopropenyl acetate (108-22-5) + benzaldehyde (100-52-7) → 4-acetoxy-4-phenyl-butan-2-one (56894-87-2)

Guidance literature:

With trimethylsilicenium tetrakis(pentafluorophenyl)borate; In dichloromethane; at 0 ℃;

DOI:10.1248/cpb.48.1838

Reference yield: 77.0%

1-hydroxy-1-phenyl-3-butanone (5381-93-1,86734-67-0,86734-69-2,127707-68-0) + acetic anhydride (108-24-7) → 4-acetoxy-4-phenyl-butan-2-one (56894-87-2)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 0 ℃;

DOI:10.1002/adsc.201500214

Reference yield: 73.0%

1-phenylbut-3-enyl acetate (132587-07-6,132587-15-6,2833-34-3) → 4-acetoxy-4-phenyl-butan-2-one (56894-87-2)

Guidance literature:

With palladium diacetate; Dess-Martin periodane; In water; acetonitrile; at 50 ℃; Inert atmosphere;

DOI:10.1021/acs.joc.6b00137

upstream raw materials:

Isopropenyl acetate

benzaldehyde

2-(trimethylsilyl)propene

(α-(acetyloxy)benzyl)tributylstannane

Downstream raw materials:

3-amino-1-phenyl-1-butanol