2,2-Dimethyl-3-heptanone

Base Information

• Chemical Name: 2,2-Dimethyl-3-heptanone
• CAS No.: 19078-97-8
• Molecular Formula: C9H18O
• Molecular Weight: 142.241
• Hs Code.: 2914190090
• DSSTox Substance ID: DTXSID20172576
• Nikkaji Number: J570.907E
• Wikidata: Q83042689
• Mol file: 19078-97-8.mol

Synonyms:2,2-Dimethyl-3-heptanone;2,2-dimethylheptan-3-one;19078-97-8;3-Heptanone, 2,2-dimethyl-;3-Heptanone,2,2-dimethyl-;Trimethylhexanon;2,2-dimethyl-heptan-3-one;SCHEMBL269669;DTXSID20172576;AS-58659;FT-0691340;D92946

Chemical Property of 2,2-Dimethyl-3-heptanone

Chemical Property:

• Vapor Pressure: 1.45mmHg at 25°C
• Refractive Index: 1.416
• Boiling Point: 170.6 °C at 760 mmHg
• Flash Point: 45 °C
• PSA: 17.07000
• Density: 0.816 g/cm³
• LogP: 2.79180
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 142.135765193
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)C(C)(C)C

Technology Process of 2,2-Dimethyl-3-heptanone

There total 7 articles about 2,2-Dimethyl-3-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: 70.0%

C9H19O(1-)*I(1-)*Mg(2+) (89890-08-4) → 2,2-dimethyl-heptan-3-ol (19549-70-3) + 2,2-dimethyl-3-heptanone (19078-97-8)

Guidance literature:

With Octanal; In tetrahydrofuran; at 45 ℃; for 24h; Product distribution;

DOI:10.1021/jo00185a053

Reference yield: 10.0%

C9H19O(1-)*2I(1-)*Sm(3+) → 2,2-dimethyl-heptan-3-ol (19549-70-3) + 2,2-dimethyl-3-heptanone (19078-97-8)

Guidance literature:

With Octanal; In tetrahydrofuran; at 45 ℃; for 24h; Product distribution;

DOI:10.1021/jo00185a053

Reference yield: 4.0%

3-methyl-butan-2-one (563-80-4) + methyl trifluoromethanesulfonate (333-27-7) → ethyl isopropyl ketone (565-69-5) + 2,2-dimethyl-3-heptanone (19078-97-8) + 2,4-dimethylpentan-3-one (565-80-0)

Guidance literature:

With n-butyllithium; potassium hydride; In diethyl ether;

DOI:10.1021/jo00080a042

upstream raw materials:

n-butyllithium

Methyl pivalate

C₉H₁₉O^(1-)*I^(1-)*Mg⁽²⁺⁾

3-methyl-butan-2-one

Downstream raw materials:

2,2-dimethyl-heptan-3-ol

4-bromo-2,2-dimethyl-heptan-3-one

(4SR,5SR)-2,2-dimethyl-5-phenyl-4-propyl-5-(trimethylsilyl)oxy-3-pentanone

3-methoxy-2-methyl-benzoic acid [1-tert-butyl-pent-(E)-ylidene]-hydrazide

Refernces

• 1、 Erdik, Ender,Pekel, ?zgen ?mür. "Reactivities of mixed organozinc and mixed organocopper reagents, 2. Selective n-alkyl transfer in tri-n-butylphosphine-catalyzed acylation of n-alkyl phenylzincs; an atom economic synthesis of n-alkyl aryl ketones". experimental part. p. 1501 - 1503. Retrieved 2009/06/21.
• 2、 Namy, J. L.,Souppe, J.,Collin, J.,Kagan, H. B.. "New Preparations of Lanthanide Alkoxides and Their Catalytical Activity in Meerwein-Ponndorf-Verley-Oppenauer Reactions". . p. 2045 - 2049. Retrieved 2007/10/02.