3,3,5-Trimethylcyclohexanone

Basic Information

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CAS Number

873-94-9

Molecular Formula

C9H16O

Molecular Weight

140.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Physical Properties

Melting Point

−10 °C

Boiling Point

190°C

Density

0.887 g/mL at 25 °C

Water Solubility

13 g/L (20 ºC)

Solubility

30g/l

Refractive Index

n20/D 1.445(lit.)

SMILES

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CC1CC(=O)CC(C)(C)C1

InChI

InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3

InChIKey

POSWICCRDBKBMH-UHFFFAOYSA-N

LogP

2.401700000000001

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

147

Safety Information

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Hazard Statement

H227 Combustible liquid
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class 3 Class 3

Explosive Limit

1.1%(V)

Synonyms & References

English

3,3,5-Trimethylcyclohexanone
3,3,5-trimethylcyclohexan-1-one
(?à)-3,3,5-Trimethylcyclohexanone
(?à)-Dihydroisophorone
3,3,5-Trimethyl-1-cyclohexanone
Dihydroisophorone
3,3,5-Trimethylcyclohexanone (ACI)
(±)-3,3,5-Trimethylcyclohexanone
(±)-Dihydroisophorone

MDL Number

MFCD00019466

Customs Code

2914220000

FAQ

What regulatory guidelines apply to 3,3,5-Trimethylcyclohexanone (CAS: 873-94-9)?

3,3,5-Trimethylcyclohexanone (CAS: 873-94-9) is classified as a flammable liquid under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS). It is regulated under EU REACH and registered for use in the United States by the FDA and EPA. Ensure compliance with local, national, and international regulations for safe handling and storage.

Are there alternatives to 3,3,5-Trimethylcyclohexanone (CAS: 873-94-9) in synthesis?

Alternatives to 3,3,5-Trimethylcyclohexanone include 3-Methylcyclohexanone, 2,4-Dimethylcyclohexanone, and cyclohexanone. These alternatives can be used as substitutes depending on the specific reaction conditions and desired product characteristics in organic synthesis.

What is the market or research trend for 3,3,5-Trimethylcyclohexanone (CAS: 873-94-9)?

The market for 3,3,5-Trimethylcyclohexanone is growing due to its use in the production of fragrances, solvents, and pharmaceuticals. Research trends focus on developing new synthesis methods and exploring its potential in green chemistry applications, where it is valued for its reactivity and environmental compatibility.

How should waste containing 3,3,5-Trimethylcyclohexanone (CAS: 873-94-9) be handled?

Waste containing 3,3,5-Trimethylcyclohexanone should be collected in sealed containers and disposed of through a licensed hazardous waste management facility. Follow local regulations for waste disposal, and ensure proper incineration or professional waste disposal to prevent environmental contamination.