Neopentyl isobutyl ketone

Base Information

• Chemical Name: Neopentyl isobutyl ketone
• CAS No.: 40239-19-8
• Molecular Formula: C10H20 O
• Molecular Weight: 156.268
• Hs Code.: 2914190090
• DSSTox Substance ID: DTXSID80338055
• Wikidata: Q82106225
• Mol file: 40239-19-8.mol

Synonyms:Neopentyl isobutyl ketone;40239-19-8;2,2,6-Trimethyl-4-heptanone;SCHEMBL8221292;DTXSID80338055;2,2,6-Trimethyl-4-heptanone #;AKOS013206558

Chemical Property of Neopentyl isobutyl ketone

Chemical Property:

• Boiling Point: 70-71 °C(Press: 15 Torr)
• PSA: 17.07000
• Density: 0.817±0.06 g/cm3(Predicted)
• LogP: 3.03780
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 156.151415257
• Heavy Atom Count: 11
• Complexity: 128

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)CC(C)(C)C

Technology Process of Neopentyl isobutyl ketone

There total 6 articles about Neopentyl isobutyl ketone 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:

4-isobutyl-2,2,6-trimethyl-heptan-4-ol (737721-20-9) → Isobutane (75-28-5,40921-86-6) + 2,2-dimethylpropane (463-82-1) + diisobutyl ketone (108-83-8) + 2,2,6-trimethyl-heptan-4-one (40239-19-8)

Guidance literature:

at 257 ℃; Natrium-Verbindung reagiert;

DOI:10.1021/ja01516a027

Reference yield:

neopentyl chloride (753-89-9) + ethylene dibromide (106-93-4) + isobutyryl chloride (79-30-1) → 2,2,6-trimethyl-heptan-4-one (40239-19-8)

Guidance literature:

With hydrogenchloride; In diethyl ether;

Reference yield:

isobutylmagnesium bromide (926-62-5) → 2,2,6-trimethyl-heptan-4-one (40239-19-8)

Guidance literature:

With diethyl ether;

upstream raw materials:

3,3-dimethylbutanoic acid chloride

diisobutylcadmium

4-isobutyl-2,2,6-trimethyl-heptan-4-ol

isobutylmagnesium bromide