6-Methylheptan-2-one

Base Information

• Chemical Name: 6-Methylheptan-2-one
• CAS No.: 928-68-7
• Molecular Formula: C8H16O
• Molecular Weight: 128.214
• Hs Code.: 2914190090
• European Community (EC) Number: 213-179-7
• NSC Number: 39665
• UNII: N203Q7UI56
• DSSTox Substance ID: DTXSID7061302
• Nikkaji Number: J7.176E
• Wikidata: Q27284399
• Metabolomics Workbench ID: 5447
• Mol file: 928-68-7.mol

Synonyms:2-methyl-6-heptanone;6-methyl-2-heptanone

Chemical Property of 6-Methylheptan-2-one

Chemical Property:

• Appearance/Colour: Colorless liquid with characteristic odor
• Vapor Pressure: 1.74mmHg at 25°C
• Melting Point: -32.24°C (estimate)
• Refractive Index: 1.409
• Boiling Point: 167 °C at 760 mmHg
• Flash Point: 44.6 °C
• PSA: 17.07000
• Density: 0.811 g/cm³
• LogP: 2.40170
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Sparingly), Ethyl Acetate (Slightly))
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 84.6

Purity/Quality:

98% ^*data from raw suppliers

6-Methyl-2-heptanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36
• Safety Statements: 16-26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CC(C)CCCC(=O)C
• Uses: 6-Methyl-2-heptanone is used in the synthesis of antifungal crassinervic acid analogs. Also used in the synthesis of BACE-1 inhibitors in the treatment of Alzheimer’s disease.

Technology Process of 6-Methylheptan-2-one

There total 76 articles about 6-Methylheptan-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: 99.0%

6-Methyl-hept-5-en-2-on (110-93-0,129085-68-3) → 6-methylheptan-2-one (928-68-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate; for 0.75h; under 2280 Torr; Ambient temperature;

DOI:10.1016/S0040-4020(01)98915-X

Reference yield: 95.0%

6-methyl-2-heptanol (4730-22-7) → 6-methylheptan-2-one (928-68-7)

Guidance literature:

With water; fluorine; acetonitrile; In chloroform; at -10 - 0 ℃; for 0.5h;

DOI:10.1016/S0040-4020(01)88036-4

Reference yield: 87.0%

6-Methyl-hept-5-en-2-on (110-93-0,129085-68-3) → 6-methyl-2-heptanol (4730-22-7) + 6-methylheptan-2-one (928-68-7)

Guidance literature:

With [Ir(1-(1′-methylpyrazole)-3-(4′-methylphenyl)triazenide)Cp*Cl]; isopropyl alcohol; at 90 ℃; for 23h; Time; Overall yield = 100 percent; Catalytic behavior; Inert atmosphere; Glovebox;

DOI:10.1016/j.ica.2020.119551

upstream raw materials:

2-(4-methylpentyl)oxirane

3,7-dimethyl-oct-2-ene

6-methyl-3,5-heptadien-2-one

squalene

Downstream raw materials:

ethyl (±)-3-hydroxy-3,7-dimethyloctanoate

2-Methyl-6-hydrazinoheptan

6-hydroxy-6-methyl-heptan-2-one

(S)-6-Methylheptan-2-ol

Refernces

• 1、 Xu, Lei,Sun, Shaoyin,Zhang, Xing,Gao, Haofei,Wang, Wei. "Study on the selective hydrogenation of isophorone". . p. 4465 - 4471. Retrieved 2021/02/03.
• 2、 Medrano-Castillo, Layla J.,Collazo-Flores, Miguel á.,Camarena-Díaz, Juan P.,Correa-Ayala, Erick,Chávez, Daniel,Grotjahn, Douglas B.,Rheingold, Arnold L.,Miranda-Soto, Valentín,Parra-Hake, Miguel. "Base-free transfer hydrogenation of aryl-ketones, alkyl-ketones and alkenones catalyzed by an IrIIICp* complex bearing a triazenide ligand functionalized with pyrazole". . . Retrieved 2020/03/13.