4298-71-9

Basic information

• Product Name: 1-chloro-2,2,4,4-tetramethylpentan-3-one
• CAS NO: 4298-71-9
• Molecular Formula: C₉H₁₇ClO
• Molecular Weight: 176.6837
• Mol File: 4298-71-9.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 212.4°C at 760 mmHg
• Flash Point: 122.7°C
• Density: 0.951g/cm³
• Vapor Pressure: 0.174mmHg at 25°C
• Refractive Index: 1.436
• CAS DataBase Reference: 1-chloro-2,2,4,4-tetramethylpentan-3-one(CAS DataBase Reference)
• NIST Chemistry Reference: 1-chloro-2,2,4,4-tetramethylpentan-3-one(4298-71-9)
• EPA Substance Registry System: 1-chloro-2,2,4,4-tetramethylpentan-3-one(4298-71-9)

Safety Data

• Hazardous Substances Data: 4298-71-9(Hazardous Substances Data)

Usage

Physical state

Colorless liquid

Odor

Mild, sweet, and floral

Uses

a. Fragrance ingredient in perfumes and personal care products
b. Flavoring agent in the food industry
c. Production of synthetic rubber
d. Solvent in various industrial applications

Safety precautions

Handle with caution, as it can be harmful if inhaled, ingested, or comes into contact with the skin.

Upstream product

• 815-24-7 Di-t-butyl ketone 

Relevant articles and documents

Kinetics of the 1,2-Migration of Carbon-Centered Groups in 2-Substituted 2,2-Dimethylethyl Radicals

The rearrangements RCMe2CH2. -> RCH2C.Me2 (kr) (R = Ph, Me3CCC, Me3CC=O, and NC) have been studied over a range of temperatures by product analyses with use of the common competiting reaction RCMe2CH2. + CCl4 -> RCMe2CH2Cl + CCl3. (kCl).For R = H2C=CH the rearrangement was so fast that only the rearranged chloride, RCH2CMe2Cl, was produced.All these rearrangements occur via a 3-membered cyclic intermediate radical (or transition state).Various considerations led to the following Arrhenius equation for chlorine abstraction: log (kCl/M-1 s-1)=(8.14 +/- 0.42)-(5.52 +/- 0.63)/τ, where τ=2.3RT kcal/mol, and this equation is used to calculate Arrhenius parameters for migration of all but the H2C=CH group.Comparison of these parameters with those already available from kinetic EPR measurements leads to a choice of preferred Arrhenius parameters for all five rearrangements.The cyano group had an unexpectedly low mobility while the pivaloyl group underwent a surprisingly rapid 1,2-shift.Migratory aptitudes increase along the series R = NC C r at 25 deg C = 0.9, 93, 762, 1.7*105, and 1.0 * 107 s-1, respectively.The preferred pre-exponential factors all lie in the range 1010.9 - 1012.0, while the activation energies vary from 16.4 kcal/mol for R = NC to 5.7 kcal/mol for R = H2C=CH.These results are discussed in relation to the results of thermochemical kinetic calculations and to earlier work on the 1,2-migration of unsaturated groups in radicals.