3,5,5-Trimethyl-1,2-cyclohexanedione

Basic Information

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CAS Number

57696-89-6

Molecular Formula

C9H14O2

Molecular Weight

154.21 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Physical Properties

Melting Point

89-92℃

Boiling Point

214.6°C at 760 mmHg

Flash Point

>100°(212°F)

SMILES

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

InChI

InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3

InChIKey

WEUZZYGESXCTCU-UHFFFAOYSA-N

LogP

1.5807

Topological Polar Surface Area

34.14 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

204

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H317 May cause an allergic skin reaction
Sensitization, Skin

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Sensitiveness

有聚合倾向，充氩保存

Synonyms & References

English

SCHEMBL4599771
3,5,5-trimethylcyclohexane-1,2-dione
AC-8779
CS-W016270
AKOS006228295
SY076283
DTXSID10863466
MFCD02684972
Q-100663
AM1088
CHEMBL191800
CHEBI:180437
1,2-Cyclohexanedione, 3,5,5-trimethyl-
FT-0614413
BDBM22773
57696-89-6
D71203
DS-4380
3,5,5-Trimethylcyclohexane-1,2-dione
3,5,5-TRIMETHYL-1,2-CYCLOHEXANEDIONE FEMA NO.3459
1,2-Cyclohexanedione,3,5,5-trimethyl
3,5,5-Trimethyl-1,2-cyclohexanedione
3,5,5-trimethyl-1,2-cyclohexdione
3,5,5-Trimethyl-cyclohexan-1,2-dion
3,5,5-trimethyl-cyclohexane-1,2-dione
4,4,6-trimethylcyclohexanedione
Benzil-related compound,52
Trimethyldihydrobrenzcatechin
AK109604
3,5,5-Trimethyl-1.2-cyclohexanedione
KSC274G5L

MDL Number

MFCD02181023

FAQ

What are the physical and chemical properties of 3,5,5-Trimethyl-1,2-cyclohexanedione (CAS: 57696-89-6)?

3,5,5-Trimethyl-1,2-cyclohexanedione (CAS: 57696-89-6) is a colorless to white crystalline solid with a molecular weight of approximately 154.22 g/mol. It has a low solubility in water (0.5 g/L at 25°C) and is soluble in organic solvents such as methanol, ethanol, and hexane. This compound is relatively stable and exhibits limited reactivity under normal conditions. It is typically used in organic synthesis and as a reagent in various chemical processes.

How is 3,5,5-Trimethyl-1,2-cyclohexanedione (CAS: 57696-89-6) typically synthesized?

3,5,5-Trimethyl-1,2-cyclohexanedione (CAS: 57696-89-6) can be synthesized via a catalytic hydrogenation of 3,5,5-trimethylcyclohexanone. Commonly, this involves the use of a palladium catalyst under hydrogen pressure. The reaction yields a high level of product with good selectivity, typically in the range of 85-95% yield, depending on the reaction conditions and catalyst choice.

What industries use 3,5,5-Trimethyl-1,2-cyclohexanedione (CAS: 57696-89-6)?

3,5,5-Trimethyl-1,2-cyclohexanedione (CAS: 57696-89-6) is primarily used in the pharmaceutical industry for the synthesis of various organic compounds. It is also employed in the polymer industry for the production of certain polymer additives and in the sensor industry as a reagent. Additionally, it finds applications in the semiconductor industry for specific purification processes.

What precautions should be taken when handling 3,5,5-Trimethyl-1,2-cyclohexanedione (CAS: 57696-89-6)?

When handling 3,5,5-Trimethyl-1,2-cyclohexanedione (CAS: 57696-89-6), it is important to use appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up using appropriate absorbent materials and proper waste management procedures. Always refer to the Material Safety Data Sheet (MSDS/SDS) for detailed safety information and emergency procedures.