2,6-Dimethyl-4-heptanone

Base Information

• Chemical Name: 2,6-Dimethyl-4-heptanone
• CAS No.: 108-83-8
• Deprecated CAS: 958635-42-2
• Molecular Formula: C9H18O
• Molecular Weight: 142.241
• Hs Code.: 2914.19 142.24
• European Community (EC) Number: 203-620-1
• ICSC Number: 0713
• NSC Number: 406913,15136
• UN Number: 1157
• UNII: V52W30H1BU
• DSSTox Substance ID: DTXSID4025080
• Nikkaji Number: J5.081D
• Wikidata: Q2416556
• Metabolomics Workbench ID: 44867
• ChEMBL ID: CHEMBL3182186
• Mol file: 108-83-8.mol

Synonyms:2,6-dimethyl-4-heptanone;DIBK;diisobutyl ketone

Chemical Property of 2,6-Dimethyl-4-heptanone

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 2.333mmHg at 25°C
• Melting Point: -46 °C
• Refractive Index: 1.4143
• Boiling Point: 170.3 °C at 760 mmHg
• Flash Point: 44.7 °C
• PSA: 17.07000
• Density: 0.808 g/cm³
• LogP: 2.64770
• Water Solubility.: 0.05 g/100 mL
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 142.135765193
• Heavy Atom Count: 10
• Complexity: 91.3
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R10:; R37:
• Safety Statements: S24:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CC(C)CC(=O)CC(C)C
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. Exposure to high concentrations could cause lowering of consciousness.
• Effects of Long Term Exposure: Repeated or prolonged contact with skin may cause dermatitis.

Technology Process of 2,6-Dimethyl-4-heptanone

There total 93 articles about 2,6-Dimethyl-4-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:

diethyl ether (60-29-7,927820-24-4) + Ethyl isovalerate (108-64-5) + lithium diethylamide (816-43-3) → N,N-diethyl-3-methylbutanamide (533-32-4) + diisobutyl ketone (108-83-8)

Guidance literature:

DOI:10.1021/jo01147a026

Reference yield:

3-methylbutyric acid (503-74-2) → diisobutyl ketone (108-83-8) + isovaleraldehyde (590-86-3)

Guidance literature:

at 450 - 500 ℃;

Reference yield:

Isovaleric anhydride (1468-39-9) → diisobutyl ketone (108-83-8) + isovaleraldehyde (590-86-3)

Guidance literature:

at 450 - 500 ℃;

upstream raw materials:

tetrachloromethane

3-methylbutyric acid

2-methylpropylmagnesium chloride

methylammonium carbonate

Downstream raw materials:

5-isopropyl-2-methyl-nonane-4,6-dione

2,4,6-trimethylheptane

4-ethyl-2,6-dimethyl-heptan-4-ol

4-isopropyl-2,6-dimethyl-heptan-4-ol

Refernces

• 1、 Walborsky et al.. "-". . p. 4965. Retrieved 1971.
• 2、 Bendale, Pravin M.,Khadilkar, Bhushan M.. "Microwave promoted regeneration of carbonyl compounds from oximes using silica supported chromium trioxide". . p. 5867 - 5868. Retrieved 1998.
• 3、 Carlson,B.A.,Brown,H.C.. "-". . p. 6876 - 6877. Retrieved 1973.
• 4、 Fukuyama, Takahide,Furuta, Akihiro,Hirobe, Yuki,Hyodo, Mamoru,Kasakado, Takayoshi,Ryu, Ilhyong. "Greener synthesis of pristane by flow dehydrative hydrogenation of allylic alcohol using a packed-bed reactor charged by pd/c as a single catalyst". . . Retrieved 2021/10/05.
• 5、 Lane, Elizabeth M.,Hazari, Nilay,Bernskoetter, Wesley H.. "Iron-catalyzed urea synthesis: Dehydrogenative coupling of methanol and amines". . p. 4003 - 4008. Retrieved 2018/05/04.