2,2,6,6-Tetramethyl-4-heptanone

Base Information

• Chemical Name: 2,2,6,6-Tetramethyl-4-heptanone
• CAS No.: 4436-99-1
• Molecular Formula: C11H22O
• Molecular Weight: 170.295
• Hs Code.: 2914190090
• NSC Number: 958
• UNII: D69EN4266B
• DSSTox Substance ID: DTXSID30196147
• Nikkaji Number: J538.433H
• Wikidata: Q83069237
• Mol file: 4436-99-1.mol

Synonyms:2,2,6,6-Tetramethyl-4-heptanone;4436-99-1;2,2,6,6-tetramethylheptan-4-one;dineopentyl ketone;NSC-958;D69EN4266B;DINEOPENTYLKETONE;Neopentyl ketone;NSC958;2,2,6,6-tetramethyl-heptan-4-one;SCHEMBL818454;UNII-D69EN4266B;DTXSID30196147;NSC 958;LPKATDGGXXEZFL-UHFFFAOYSA-N;4-Heptanone, 2,2,6,6-tetramethyl-;2,6,6-TETRAMETHYL-4-HEPTANONE

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

Chemical Property:

• Vapor Pressure: 0.487mmHg at 25°C
• Melting Point: -10 °C
• Refractive Index: 1.424
• Boiling Point: 192.5°Cat760mmHg
• Flash Point: 48.9°C
• PSA: 17.07000
• Density: 0.821g/cm³
• LogP: 3.42790
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 170.167065321
• Heavy Atom Count: 12
• Complexity: 137

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 4 articles about 2,2,6,6-Tetramethyl-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: 20.0%

carbon monoxide (201230-82-2) → 2,2,5,5-tetramethylhexane (1071-81-4) + dineopentyl ketone (4436-99-1)

Guidance literature:

In pentane; for 14h; Ambient temperature;

DOI:10.1016/0022-328X(84)80315-0

Reference yield:

1,1-dineopentylethylene (141-70-8) + pentamethyl-2,2,4,6,6 heptene-3 (123-48-8) → 4,4-dimethyl-pentan-2-one (590-50-1) + dineopentyl ketone (4436-99-1)

Guidance literature:

With dinitrogen monoxide; at 290 ℃; for 24h; under 37503.8 Torr; Product distribution / selectivity; Autoclave; Inert atmosphere;

Reference yield:

1,1-dineopentylethylene (141-70-8) → 2,3,3-trimethylbutanal (71640-85-2,76094-60-5,17408-48-9) + dineopentyl ketone (4436-99-1) + 4,4-dimethyl-2-neopentyl-valeric acid (30667-81-3) + Trimethylacetic acid (75-98-9)

Guidance literature:

at 50 - 80 ℃; Produkt₅: tert.-Butylessigsaeure;

DOI:10.1021/ja01321a057 DOI:10.1021/ja01853a049

upstream raw materials:

carbon monoxide

1,1-dineopentylethylene

pentamethyl-2,2,4,6,6 heptene-3

(E)-1-iodo-3,3-dimethyl-1-butene

Downstream raw materials:

trineopentylcarbinol

4-Nitro-benzoic acid 1-(4-chloro-phenyl)-1-(2,2-dimethyl-propyl)-3,3-dimethyl-butyl ester

4-Nitro-benzoic acid 1-(2,2-dimethyl-propyl)-3,3-dimethyl-1-phenyl-butyl ester

4-Nitro-benzoic acid 1-(2,2-dimethyl-propyl)-3,3-dimethyl-1-p-tolyl-butyl ester