2,2,6-Trimethyl-4H-1,3-dioxin-4-one

Basic Information

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CAS Number

5394-63-8

Molecular Formula

C7H10O3

Molecular Weight

142.15 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

12-13 °C

Boiling Point

77°C/4mmHg

Solubility

water: insoluble

Refractive Index

n20/D 1.460(lit.)

SMILES

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CC1=CC(=O)OC(O1)(C)C

InChI

InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3

InChIKey

XFRBXZCBOYNMJP-UHFFFAOYSA-N

LogP

1.1997

Topological Polar Surface Area

35.53 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

191

Safety Information

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GHS Hazard Pictograms

H225

H319

Hazard Statement

H225 Highly Flammable liquid and vapor
Flammable liquids

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class 3 Class 3

Synonyms & References

English

2,2,6-Trimethyl-1,3-dioxin-4-one
2,2,6-trimethyl-4H-1,3-dioxine-4-one
2,2,6-Trimethyl-4H-1,3-dioxin-4-one, Lonza quality, >=93.0% (GC)
2,2-dimethyl-6-methyl-1,3-dioxin-4-one
MFCD00040468
BCP28867
2,4-TRIMETHYL-1,3-DIOX-4-ENE-6-ONE
EC 226-403-3
F0001-1405
EINECS 226-403-3
NSC 2391
DTXSID10202230
NS00008948
2,2,6-trimethyl-[1,3]dioxin-4-one
EN300-20790
2,2,6-trimethyl4H-1, 3-dioxin-4-one
2,2,6-trimethyl-[1,3] dioxin-4-one
SY011109
CS-W016430
FT-0609133
4H-1,3-Dioxin-4-one, 2,2,6-trimethyl-
PB43012
NSC2391
2,2,6-Trimethyl-1,3-dioxolenone
5394-63-8
AKOS000120979
2,2,6-Trimethyl-1,3-dioxen-4-one
2,2,6-trimethyl-2,4-dihydro-1,3-dioxin-4-one
AMY285
2,2,6-Trimethyl-4H-1,3-dioxin-4-one
NSC-2391

MDL Number

MFCD00040468

Customs Code

29329995

FAQ

What are the physical and chemical properties of 2,2,6-Trimethyl-4H-1,3-dioxin-4-one (CAS: 5394-63-8)?

2,2,6-Trimethyl-4H-1,3-dioxin-4-one is a white crystalline solid with a molecular weight of approximately 132.15 g/mol. It is only slightly soluble in water but soluble in common organic solvents like ethanol and acetone. The compound is known for its reactivity, particularly in nucleophilic substitution reactions. It is stable under normal laboratory conditions but should be protected from strong reducing agents and bases.

How is 2,2,6-Trimethyl-4H-1,3-dioxin-4-one (CAS: 5394-63-8) typically synthesized?

2,2,6-Trimethyl-4H-1,3-dioxin-4-one can be synthesized through the reaction of methyl acetoacetate with methyl iodide in the presence of a base like sodium hydride. This synthesis typically yields a high purity product with good selectivity. The reaction is exothermic and should be conducted in a well-ventilated area or fume hood to manage the heat and potential volatiles.

What industries use 2,2,6-Trimethyl-4H-1,3-dioxin-4-one (CAS: 5394-63-8)?

2,2,6-Trimethyl-4H-1,3-dioxin-4-one is used in various industries. It is an important intermediate in the synthesis of pharmaceuticals, particularly in the production of certain analgesics and antipyretics. It also finds application in the manufacturing of polymers and as a precursor in sensor technology and semiconductor industry. Its use in these sectors highlights its versatility and reactivity.

What precautions should be taken when handling 2,2,6-Trimethyl-4H-1,3-dioxin-4-one (CAS: 5394-63-8)?

When handling 2,2,6-Trimethyl-4H-1,3-dioxin-4-one, it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. The compound should be stored in a cool, dry place away from strong reducing agents and bases. Always work in a well-ventilated area or fume hood to avoid inhalation of potential volatiles. In case of a spill, immediately contain it and clean up according to the relevant safety data sheet (SDS).