4-Methyl-2-hexanone

Base Information

• Chemical Name: 4-Methyl-2-hexanone
• CAS No.: 105-42-0
• Molecular Formula: C7H14 O
• Molecular Weight: 114.188
• Hs Code.: 2914190090
• European Community (EC) Number: 690-070-4
• NSC Number: 128218
• UNII: 91FRP8DB78
• DSSTox Substance ID: DTXSID60870448
• Nikkaji Number: J183.659E
• Wikidata: Q24730663
• Metabolomics Workbench ID: 5482
• Mol file: 105-42-0.mol

Synonyms:4-METHYL-2-HEXANONE;105-42-0;4-methylhexan-2-one;2-Hexanone, 4-methyl-;3-methyl-5-hexanone;Methyl 2-methylbutyl ketone;91FRP8DB78;NSC 128218;NSC-128218;NSC128218;UNII-91FRP8DB78;SCHEMBL270159;DTXSID60870448;XUPXMIAWKPTZLZ-UHFFFAOYSA-N;LMFA12000085;MFCD00048654;AKOS011914108;2-Hexanone, 4-methyl- (8CI)(9CI);AS-57098;BB 0263047;FT-0692539;EN300-1244746;Q24730663

Chemical Property of 4-Methyl-2-hexanone

Chemical Property:

• Vapor Pressure: 6.62mmHg at 25°C
• Melting Point: -46.2°C (estimate)
• Refractive Index: 1.4060
• Boiling Point: 138.8°Cat760mmHg
• Flash Point: 31°C
• PSA: 17.07000
• Density: 0.806g/cm³
• LogP: 2.01160
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 114.104465066
• Heavy Atom Count: 8
• Complexity: 76.5

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Methyl-2-hexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Methyl-2-hexanone

There total 24 articles about 4-Methyl-2-hexanone 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: 74.0%

2-methyl-2-ethyltetrahydropyran-4-one (13606-58-1) → 4-methylhexan-2-one (105-42-0)

Guidance literature:

Rh on carbon; at 360 ℃; Product distribution; other catalysts;

DOI:10.1007/BF00949747

Reference yield:

3-penten-2-one (625-33-2) + triethyl borane (97-94-9) → 4-methylhexan-2-one (105-42-0)

Guidance literature:

With oxygen; In tetrahydrofuran;

DOI:10.1021/ja00706a056

Reference yield:

→ 4-methylhexan-2-one (105-42-0)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

methyl magnesium iodide

3-methylpentanenitrile

3-penten-2-one

diethyl ether

Downstream raw materials:

1,3-Dimethyl-pentyl-hydrazin

3-methylbutyric acid

acetic acid

2,4-dimethylhexane

Refernces

• 1、 Hooz,Linke. "-". . p. 5936. Retrieved 1968.
• 2、 Brown,H.C.,Kabalka,G.W.. "-". . p. 712 - 714. Retrieved 1970.