19078-97-8

Basic information

• Product Name: 2,2-DIMETHYL-3-HEPTANONE
• Synonyms: butyltert-butylketone;2,2-DIMETHYL-3-HEPTANONE;2,2-dimethylheptan-3-one
• CAS NO: 19078-97-8
• Molecular Formula: C₉H₁₈O
• Molecular Weight: 142.24
• Mol File: 19078-97-8.mol
• Article Data: 6

Chemical Properties

• Boiling Point: 170.6 °C at 760 mmHg
• Flash Point: 45 °C
• Appearance: /
• Density: 0.816 g/cm³
• Vapor Pressure: 1.45mmHg at 25°C
• Refractive Index: 1.416
• CAS DataBase Reference: 2,2-DIMETHYL-3-HEPTANONE(CAS DataBase Reference)
• NIST Chemistry Reference: 2,2-DIMETHYL-3-HEPTANONE(19078-97-8)
• EPA Substance Registry System: 2,2-DIMETHYL-3-HEPTANONE(19078-97-8)

Safety Data

• Hazardous Substances Data: 19078-97-8(Hazardous Substances Data)

Usage

General Description

2,2-Dimethyl-3-heptanone is a chemical compound with the molecular formula C9H18O. It is a ketone with a strong, sweet, and citrus-like odor. This chemical is commonly used as a flavoring agent in the food industry and as a fragrance in the perfume industry. It is also used as a solvent in the production of various commercial products. Additionally, 2,2-Dimethyl-3-heptanone has applications in organic synthesis as a reagent and intermediate. It is considered to have low toxicity and is generally regarded as safe for use in the intended applications.

InChI:InChI=1/C9H18O/c1-5-6-7-8(10)9(2,3)4/h5-7H2,1-4H3

Upstream product

• 109-72-8 n-butyllithium 
• 598-98-1 Methyl pivalate 
• 89890-08-4 C₉H₁₉O^(1-)*I^(1-)*Mg⁽²⁺⁾ 
• 563-80-4 3-methyl-butan-2-one 
• 333-27-7 methyl trifluoromethanesulfonate 
• 75-98-9 Trimethylacetic acid 
• 3282-30-2 pivaloyl chloride 
• 109-52-4 valeric acid 

Downstream Products

• 19549-70-3 2,2-dimethyl-heptan-3-ol 
• 69167-97-1 4-bromo-2,2-dimethyl-heptan-3-one 
• 87280-47-5 (4SR,5SR)-2,2-dimethyl-5-phenyl-4-propyl-5-(trimethylsilyl)oxy-3-pentanone 
• 172789-25-2 (E)-2,2-dimethyl-O-(1-phenylethyl)-3-heptanone oxime 
• 87280-50-0 (4SR,5RS)-2,2-dimethyl-5-phenyl-4-propyl-5-(trimethylsilyl)oxy-3-pentanone 
• 101271-58-3 benzoic acid-((S)-1-tert-butyl-pentyl ester) 
• 109591-01-7 phthalic acid mono-((R)-1-tert-butyl-pentyl ester) 
• 109591-01-7 (+/-)-phthalic acid mono-(1-tert-butyl-pentyl ester) 
• 109641-15-8 tetrachlorophthalic acid mono-((R)-1-tert-butyl-pentyl ester) 
• 109641-15-8 (+/-)-tetrachlorophthalic acid mono-(1-tert-butyl-pentyl ester) 
• 1084906-08-0 3-methoxy-2-methyl-benzoic acid [1-tert-butyl-pent-(E)-ylidene]-hydrazide 

Relevant articles and documents

Ketonic decarboxylation reaction mechanism: A combined experimental and DFT study

The ketonic decarboxylation of carboxylic acids has been carried out experimentally and studied theoretically by DFT calculations. In the experiments, monoclinic zirconia was identified as a good catalyst, giving high activity and high selectivity when compared with other potential catalysts, such as silica, alumina, or ceria. It was also shown that it could be used for a wide range of substrates, namely, for carboxylic acids with two to eighteen carbon atoms. The reaction mechanism for the ketonic decarboxylation of acetic acid over monoclinic zirconia was investigated by using a periodic DFT slab model. A reaction pathway with the formation of a β-keto acid intermediate was considered, as well as a concerted mechanism, involving simultaneous carbon-carbon bond formation and carbon dioxide elimination. DFT results showed that the mechanism with the β-keto acid was the kinetically favored one and this was further supported by an experiment employing a mixture of isomeric (linear and branched) pentanoic acids. This way or that? Monoclinic zirconia has great potential as a catalyst for ketonic decarboxylation of carboxylic acids (see picture). A combined experimental and DFT study shows a route involving a β-keto acid intermediate as the kinetically preferred reaction pathway. Copyright

Dialkylation of Ketone Dianions

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Effets de cryptands et activation de bases. VI. Reactions d'organo-lithiens.

Utilization of the cryptand shows the need of electrophilic catalysis by the Li(1+) ion in the nucleophilic addition of organolithium compounds to ketones, esters, or carboxylic acids.When nucleophilic addition is inhibited, organolithium reagents enolyze ketones or esters.When activated by cryptation of Li(1+), organolithium reagents attack ethers in a few minutes.With alkyl halides, only elimination takes place: exchange and nucleophilic substitution are not observed any longer in the presence of the cryptand.Generally speaking, the cryptand seems to enhance the basicity of the organolithium reagent, and nucleophilicity does not manifest itself any more.