2040-17-7

Basic information

• Product Name: 1-Propanone, 1-(pentamethylphenyl)-
• CAS NO: 2040-17-7
• Molecular Formula: C14H20O
• Molecular Weight: 204.312
• Mol File: 2040-17-7.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: 1-Propanone, 1-(pentamethylphenyl)-(CAS DataBase Reference)
• NIST Chemistry Reference: 1-Propanone, 1-(pentamethylphenyl)-(2040-17-7)
• EPA Substance Registry System: 1-Propanone, 1-(pentamethylphenyl)-(2040-17-7)

Safety Data

• Hazardous Substances Data: 2040-17-7(Hazardous Substances Data)

Usage

Appearance

Clear, colorless liquid

Odor

Sweet, fruity

Usage

Solvent in coatings, adhesives, cleaning products, and as a chemical intermediate in the production of pharmaceuticals, fragrances, and other chemicals

Toxicity

Relatively low, not considered a significant environmental or health hazard when used as directed

Health hazards

Prolonged or high-level exposure can cause irritation to the eyes, skin, and respiratory tract, and may have harmful effects on the central nervous system

Handling precautions

Proper handling and protection measures should be implemented to avoid exposure and potential health hazards.

Upstream product

• 700-12-9 pentamethylbenzene, 
• 79-03-8 propionyl chloride 
• 2040-01-9 2',3',4',5',6'-pentamethylacetophenone 

Downstream Products

• 147834-71-7 2-(nitromethyl)-3,4,5,6-tetramethyl-1-(α-bromopropionyl)benzene 
• 105038-04-8 trideuterioacetylpentamethylbenzene 
• 5743-68-0 pentamethylpropylbenzene 
• 147834-58-0 2,3,4,5,6-pentamethyl-1-(α-bromopropionyl)benzene 
• 103224-69-7 1-(2,3,4,5-Tetramethyl-6-nitromethyl-phenyl)-propan-1-one 
• 111895-09-1 1-(2,3,4,5-Tetramethyl-6-nitrooxymethyl-phenyl)-propan-1-one 
• 700-12-9 pentamethylbenzene, 

Relevant articles and documents

Hydrogen borrowing catalysis using 1° and 2° alcohols: Investigation and scope leading to α and β branched products

The alkylation of a variety of ketones using 1° or 2° alcohols under hydrogen borrowing catalysis is described. Initial research focused on the α-alkylation of cyclopropyl ketones with higher 1° alcohols (i.e. larger than MeOH), leading to the formation of α-branched products. Our search for additional substrates with which to explore this chemistry led us to discover that di-ortho-substituted aryl ketones were also privileged scaffolds, with Ph? (C6Me5) ketones being the optimal choice. Further investigations revealed that this motif was crucial for alkylation with 2° alcohols forming β-branched products, which also provided an opportunity to study diastereoselective and intramolecular hydrogen borrowing processes.

Positional Reactivity of Acylpolymethylbenzenes in Electrophilic Substitution

Friedel-Crafts acylation, bromination, deuteration, and nitration of acetylpentamethylbenzene (APMB), 1-acetyl-2,3,4,6-tetramethylbenzene (ATMB), and 1-benzoyl-2,3,4,6-tetramethylbenzene (BTMB) and the resulting product distribution were investigated.Friedel-Crafts acylation, bromination, and deuteration of APMB and Friedel-Crafts acylation of ATMB gave deacetylation-substitution products.On the other hand, bromination and deuteration of ATMB (or BTMB) and Friedel-Crafts acylation of BTMB gave 5-substituted products.In both cases, the positional reactivities were in accordance with the relative ?-complex stability.Conversely, except for Friedel-Crafts-type nitration, the positional reactivities in the nitration of these substrates were strikingly different from those of the above three reactions.Thus, side-chain functionalization at the 6-methyl group occurred in nitration with fuming nitric acid, depending on the solvents in use.The NMDO calculations and the reaction of APMB with single-electron transfer reagents such as tetranitromethane-hν or cerium(IV) ammonium nitrate suggest that the product distribution in nitration can be explained in terms of a single-electron transfer mechanism.