Methyl 2-oxocyclohexanecarboxylate

Basic Information

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CAS Number

41302-34-5

Molecular Formula

C8H12O3

Molecular Weight

156.18 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Physical Properties

Boiling Point

50 °C/0.2 mmHg

Refractive Index

n20/D 1.483

SMILES

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COC(=O)C1CCCCC1=O

InChI

InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3

InChIKey

JEENWEAPRWGXSG-UHFFFAOYSA-N

LogP

0.9186999999999999

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

174

Safety Information

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Hazard Statement

H227 Combustible liquid
Flammable liquids

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

2-Carbomethoxycyclohexanone
DTXSID20884687
CS-0054169
SCHEMBL3171
2-methoxylcarbonyl cyclohexanone
methyl-2-oxocyclohexanecarboxylate
2-Methoxycarbonylcyclohexanone
F11965
AKOS016843258
SY039507
MFCD00077699
ghl.PD_Mitscher_leg0.110
Methyl 2-oxocyclohexanecarboxylate
2-Oxocyclohexanecarboxylic acid, methyl ester
methyl 2-oxocyclohexane-1-carboxylate
2-OXO-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER
methyl 2-oxocyclohexane carboxylate
DS-15245
2-oxo-cyclohexane-1-carboxylic acid methyl ester
EN300-68543
Methyl cyclohexanone-2-carboxylate
41302-34-5
Methyl 2-Oxo-1-cyclohexanecarboxylate
EINECS 255-306-9
NS00057211
Cyclohexanecarboxylic acid, 2-oxo-, methyl ester
Methyl 2-oxocyclohexanecarboxylate, technical, >=90% (GC)
A825509
Methyl 2-oxocyclohexanecarboxylate #
AKOS000278431
Methyl2-oxocyclohexanecarboxylate

MDL Number

MFCD00077699

FAQ

What are the physical and chemical properties of Methyl 2-oxocyclohexanecarboxylate (CAS: 41302-34-5)?

Methyl 2-oxocyclohexanecarboxylate (CAS: 41302-34-5) is a colorless to light yellow liquid with a molecular weight of approximately 148.2 g/mol. It has a high melting point of around 49-50°C and a boiling point of 145-147°C. The compound is slightly soluble in water but miscible with many organic solvents. It is a reactive compound, prone to ester hydrolysis and ring-opening reactions under acidic or basic conditions.

How is Methyl 2-oxocyclohexanecarboxylate (CAS: 41302-34-5) typically synthesized?

Methyl 2-oxocyclohexanecarboxylate (CAS: 41302-34-5) can be synthesized via a carboxylation reaction of methyl 2-oxocyclohexane-1-carbaldehyde. This involves the condensation of cyclohexanone and acetaldehyde followed by the reaction with methyl iodide and a base such as potassium carbonate. The synthesis typically yields a high purity product with good selectivity and yield under appropriate conditions.

What industries use Methyl 2-oxocyclohexanecarboxylate (CAS: 41302-34-5)?

Methyl 2-oxocyclohexanecarboxylate (CAS: 41302-34-5) is primarily used in the pharmaceutical industry for the synthesis of certain drugs. It is also utilized in the polymer industry for the production of functionalized polymers, and in the sensor industry as a component in gas sensors. Additionally, it may find applications in the semiconductor industry for specific chemical processing steps.

What precautions should be taken when handling Methyl 2-oxocyclohexanecarboxylate (CAS: 41302-34-5)?

Handling Methyl 2-oxocyclohexanecarboxylate (CAS: 41302-34-5) requires the use of appropriate personal protective equipment (PPE) such as gloves, safety goggles, and lab coats. The compound should be stored in a cool, dry place away from heat sources and incompatible materials. Fume hoods should be used during handling to minimize exposure. In case of spill, the area should be ventilated and spill kits should be used for proper containment and disposal. Always consult the Safety Data Sheet (SDS) for detailed handling and safety instructions.