3-Methyl-4-octanone

Base Information

• Chemical Name: 3-Methyl-4-octanone
• CAS No.: 20754-04-5
• Molecular Formula: C9H18O
• Molecular Weight: 142.24
• Hs Code.: 2914190090
• DSSTox Substance ID: DTXSID701315570
• Nikkaji Number: J940.226H
• Mol file: 20754-04-5.mol

Synonyms:3-Methyl-4-octanone;20754-04-5;3-methyloctan-4-one;4-Octanone, 3-methyl-;SCHEMBL106298;NXTOCVYXABBSGX-UHFFFAOYSA-N;DTXSID701315570;AKOS013027198;4-(PIPERAZIN-1-YLMETHYL)BENZOICACID;FT-0638040

Chemical Property of 3-Methyl-4-octanone

Chemical Property:

• Vapor Pressure: 1.23mmHg at 25°C
• Melting Point: -18.52°C (estimate)
• Refractive Index: 1.415
• Boiling Point: 174 °C at 760 mmHg
• Flash Point: 57.6 °C
• PSA: 17.07000
• Density: 0.814g/cm³
• LogP: 2.79180
• XLogP3: 2.7
• 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

3-Methyl-4-octanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CCCCC(=O)C(C)CC

Technology Process of 3-Methyl-4-octanone

There total 18 articles about 3-Methyl-4-octanone 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: 92.0%

n-butyl magnesium bromide (693-03-8) + 2-methyl-1-morpholin-4-ylbutan-1-one (212190-87-9) → 3-methyloctan-4-one (20754-04-5)

Guidance literature:

n-butyl magnesium bromide; With cerium(III) chloride; In tetrahydrofuran; at -78 ℃; for 2h;

2-methyl-1-morpholin-4-ylbutan-1-one; In tetrahydrofuran; at -78 ℃; for 1.5h; Further stages.;

DOI:10.1021/jo0263061

Reference yield: 90.0%

n-valeryl chloride (638-29-9) + sec-butylmanganese bromide → 3-methyloctan-4-one (20754-04-5)

Guidance literature:

In diethyl ether; at 20 ℃; for 2h;

DOI:10.1016/S0040-4039(97)10747-X

Reference yield: 60.0%

3-Methyl-4-octanol (26533-35-7) → 3-methyloctan-4-one (20754-04-5)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In acetonitrile; for 0.333333h; Microwave irradiation;

DOI:10.1021/acs.jafc.1c01875

upstream raw materials:

pentanal

sec-butylmagnesium bromide

iso-butyl chloroformate

di-n-butylcadmium

Downstream raw materials:

3-Methyl-4-octanol