4-Methyl-2-heptanone

Base Information

• Chemical Name: 4-Methyl-2-heptanone
• CAS No.: 6137-06-0
• Molecular Formula: C8H16 O
• Molecular Weight: 128.214
• Hs Code.: 2914190090
• European Community (EC) Number: 696-459-5
• DSSTox Substance ID: DTXSID70976905
• Nikkaji Number: J110.709G
• Mol file: 6137-06-0.mol

Synonyms:4-Methyl-2-heptanone;4-methylheptan-2-one;6137-06-0;2-Heptanone, 4-methyl-;2-Heptanone, 4-methyl-, (+)-;SCHEMBL594273;DTXSID70976905;BIFPSSTVLFHHEI-UHFFFAOYSA-N;MFCD00060957;AKOS011914107;AS-78004;CS-0242500;FT-0692538;D93522;EN300-250448;A833975

Chemical Property of 4-Methyl-2-heptanone

Chemical Property:

• Vapor Pressure: 2.44mmHg at 25°C
• Melting Point: -32.24°C (estimate)
• Refractive Index: 1.4157 (estimate)
• Boiling Point: 159.9°C at 760 mmHg
• Flash Point: 44.6°C
• PSA: 17.07000
• Density: 0.811g/cm³
• LogP: 2.40170
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 86.6

Purity/Quality:

99%min ^*data from raw suppliers

4-methylheptan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Methyl-2-heptanone

There total 10 articles about 4-Methyl-2-heptanone 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: 51.0%

trans 3-hepten-2-one (5609-09-6) + trimethylaluminum (75-24-1) → 4-methylheptan-2-one (6137-06-0,790248-16-7)

Guidance literature:

With tetrakis(acetonitrile)copper(I)tetrafluoroborate; O-mono(N,N-dimethyl thiourea)substituted BINOL; In tetrahydrofuran; at -20 ℃; for 0.333333h;

DOI:10.1016/S0040-4039(98)02686-0

Reference yield:

polypropylene BE677MO → 2,4-dimethyl-1-heptene (19549-87-2,127388-21-0,127388-22-1) + diisobutyl ketone (108-83-8) + 4-methylheptan-2-one (6137-06-0,790248-16-7)

Guidance literature:

at 300 ℃;

DOI:10.1023/B:RJAC.0000031288.62488.04

Reference yield:

4-methyl-hepta-3,5-dien-2-one (6263-81-6) → 4-methylheptan-2-one (6137-06-0,790248-16-7)

Guidance literature:

With hydrogen; palladium on activated charcoal;

DOI:10.1016/S0040-4020(01)90953-6

upstream raw materials:

methyl magnesium iodide

1-cyano-2-methylpentane

2-(1-methyl-butyl)-acetoacetic acid ethyl ester

4-methyl-hepta-3,5-dien-2-one

Downstream raw materials:

1,3-Dimethyl-hexyl-hydrazin

Cyclopropyl-(1,3-dimethylhexyl)-amin

Cyclopropylmethyl-(1,3-dimethylhexyl)-amin

Methyl-(1,3-dimethyl-hexyl)-propargyl-amin

Refernces

• 1、 Bennett, Simon M.W.,Brown, Stephen M.,Muxworthy, James P.,Woodward, Simon. "Copper-catalysed asymmetric conjugate addition of organometallic reagents to linear enones using thiourethane ligands". . p. 1767 - 1770. Retrieved 2007/10/03.