2,6,6-Trimethyl-2-cyclohexene-1,4-dione

Basic Information

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CAS Number

1125-21-9

Molecular Formula

C9H12O2

Molecular Weight

152.19 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Physical Properties

Melting Point

26-28 °C

Boiling Point

222 °C<br />92-94 °C/11 mmHg

Refractive Index

n20/D 1.489-1.493<br />n20/D 1.491(lit.)

SMILES

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CC1=CC(=O)CC(C)(C)C1=O

InChI

InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

InChIKey

AYJXHIDNNLJQDT-UHFFFAOYSA-N

LogP

1.5008

Topological Polar Surface Area

34.14 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

246

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

4-oxoisophorone
2,6,6-Trimethylcyclohex-2-ene-1,4-dione
2,2,6-trimethyl-2-cyclohexene-1,4-dione (cetoisophorone)
2,2,6-trimethylcyclohex-2-en-1,4-dione (4-oxo-isophorone)
2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone)
2,6,6-trimethyl-2-cyclohexene-4-dione
2,6,6-trimethylcyclohex-
2,6,6-trimethylcyclohex-2-ene
2-Cyclohexen-1,4-dione, 2,6,6-trimethyl
2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-
2,6,6-Trimethyl-2-cyclohexene-1,4-dione
4-Ketoisophorone
2,6,6-TRIMETHYL-2-CYCLOHEXEN-1,4-DIONE
4-Oxoisophorone,Ketoisophorone
Ketoisophorone
Oxopholone
keto-Isophorone
Oxophorone
6-Oxoisophorone
4-Oxo-alpha-isophorone
Oxoisophorone
3,5,5-Trimethyl-2-cyclohexene-1,4-dione
FEMA No. 3421
72WY3KLB5R
AYJXHIDNNLJQDT-UHFFFAOYSA-N
3,5,5-Trimethylcyclohex-2-en-1,4-dione
3,5,5-trimethylcyclohex-2
4-Oxoisophorone
2,6,6-Trimethyl-2-cyclohexen-1,4-dione

MDL Number

MFCD00043119

Customs Code

29142900

FAQ

What is 2,6,6-Trimethyl-2-cyclohexene-1,4-dione (CAS: 1125-21-9)?

2,6,6-Trimethyl-2-cyclohexene-1,4-dione (CAS: 1125-21-9) is a conjugated diene compound with the molecular formula C9H14O2. It features a cyclohexene ring with two ketone groups and three methyl substituents, making it a key intermediate in organic synthesis. The compound is typically a yellowish liquid with high reactivity due to its unsaturated and carbonyl functional groups.

What are the main uses of 2,6,6-Trimethyl-2-cyclohexene-1,4-dione (CAS: 1125-21-9)?

2,6,6-Trimethyl-2-cyclohexene-1,4-dione (CAS: 1125-21-9) is primarily used in pharmaceutical research as a building block for drug development. It also serves in industrial applications for synthesizing dyes, polymers, and agrochemicals. In laboratory settings, it acts as a versatile reactant in organic reactions involving electrophilic addition and oxidation processes.

Is 2,6,6-Trimethyl-2-cyclohexene-1,4-dione (CAS: 1125-21-9) safe?

2,6,6-Trimethyl-2-cyclohexene-1,4-dione (CAS: 1125-21-9) requires careful handling due to its potential to cause skin and eye irritation. It is classified as a hazardous chemical under safety standards like OSHA and REACH. Protective measures include using gloves, goggles, and working in a well-ventilated area. Avoid ingestion or inhalation, and follow proper disposal protocols to ensure safety.

How should 2,6,6-Trimethyl-2-cyclohexene-1,4-dione (CAS: 1125-21-9) be stored?

2,6,6-Trimethyl-2-cyclohexene-1,4-dione (CAS: 1125-21-9) should be stored in a sealed, cool (below 25°C), and dry container, away from light and heat sources. Maintain low humidity to prevent hydrolysis, and ensure it is kept separate from incompatible substances like strong bases or reducing agents to preserve stability.