4-Methyloctan-2-one

Base Information

• Chemical Name: 4-Methyloctan-2-one
• CAS No.: 27608-01-1
• Molecular Formula: C9H18 O
• Molecular Weight: 142.241
• European Community (EC) Number: 248-567-5
• DSSTox Substance ID: DTXSID60950274
• Nikkaji Number: J250.555J
• Mol file: 27608-01-1.mol

Synonyms:4-methyloctan-2-one;27608-01-1;4-Methyloctan-2-one-octyl;4-methyl-2-octanone;EINECS 248-567-5;2-Octanone, 4-methyl-;SCHEMBL1369967;DTXSID60950274;AKOS014047362

Chemical Property of 4-Methyloctan-2-one

Chemical Property:

• Vapor Pressure: 0.913mmHg at 25°C
• Boiling Point: 180°Cat760mmHg
• Flash Point: 57.6°C
• Density: 0.814g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 142.135765193
• Heavy Atom Count: 10
• Complexity: 96.9

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C)CC(=O)C

Technology Process of 4-Methyloctan-2-one

There total 11 articles about 4-Methyloctan-2-one 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: 84.0%

trans-3-penten-2-one (3102-33-8) → (R)-(+)-4-methyloctan-2-one (27608-01-1)

Guidance literature:

In diethyl ether; at -78 ℃; for 1h;

DOI:10.1016/S0040-4039(00)87698-4

Reference yield: 82.0%

4-methyloct-3-en-2-one (60934-88-5) → (R)-(+)-4-methyloctan-2-one (27608-01-1)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In methanol; under 7600.51 Torr; Autoclave;

DOI:10.1021/cc900134t

Reference yield:

trans-3-penten-2-one (3102-33-8) → (R)-(+)-4-methyloctan-2-one (27608-01-1) + 4-methyl-2-pentanone (108-10-1)

Guidance literature:

With n-Bu(Me)Cu(CN)Li₂; In diethyl ether; at -78 ℃; for 3h; Yield given. Yields of byproduct given;

DOI:10.1021/jo00195a010

upstream raw materials:

methyl magnesium iodide

3-methyl-heptanenitrile

1-butylene

3-penten-2-one