4-Methyl-4-sulfanyl-2-pentanone

Basic Information

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CAS Number

19872-52-7

Molecular Formula

C6H12OS

Molecular Weight

132.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Physical Properties

Boiling Point

174℃

Water Solubility

Soluble in water.

Flash Point

54 °C

Refractive Index

1.4620

SMILES

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CC(=O)CC(C)(C)S

InChI

InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChIKey

QRNZMFDCKKEPSX-UHFFFAOYSA-N

LogP

1.6739

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

96.7

Safety Information

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GHS Hazard Pictograms

H226

H319

H335

Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

Hazard Class

Class 3 Class 3

Sensitiveness

Air Sensitive

Synonyms & References

English

4-mercapto-4-methylpentan-2-one
4-Mercapto-4-methyl-2-pentanone
4-Methyl-4-Mercapto-2-Pentanone
4-methyl-4-sulfanylpentan-2-one
2-Pentanone,4-mercapto-4-methyl
4-Mercapto-4-methyl-pentan-2-on
4-mercapto-4-methyl-pentan-2-one
4-Methyl-4-thiolpentan-2-one
4-sulfanyl-4-methylpentan-2-one
EINECS 243-386-8
FEMA 3997
CAT KETONE
METHYLMERCAPTOPENTANONE
2-METHYL-4-OXOPENTANE-2-THIOL
4-mercapto-4-methyl-2-pentanon
2-Pentanone, 4-mercapto-4-methyl-
4-Methyl-4-mercaptopentan-2-one
4-Methyl-4-sulfanyl-2-pentanone
4-Sulphanyl-4-methylpentan-2-one
4-Methyl-4-mercapto-pentan-2-one
9524RG5ZQL
zlchem 201
4-MMP
KSC490E2P
S

MDL Number

MFCD00085208

Customs Code

2930909090

FAQ

What are the physical and chemical properties of 4-Methyl-4-sulfanyl-2-pentanone (CAS: 19872-52-7)?

4-Methyl-4-sulfanyl-2-pentanone (CAS: 19872-52-7) is a colorless to light yellow liquid. It has a molecular weight of approximately 132.19 g/mol. The compound is soluble in ethanol and acetone but slightly soluble in water. It is a moderately reactive compound, especially under basic conditions. It has a boiling point of 168°C and a melting point of -31°C. It is slightly acidic and can undergo nucleophilic substitution reactions.

How is 4-Methyl-4-sulfanyl-2-pentanone (CAS: 19872-52-7) typically synthesized?

4-Methyl-4-sulfanyl-2-pentanone (CAS: 19872-52-7) can be synthesized via the reaction of methyl acetoacetate with carbon disulfide in the presence of a base such as sodium hydroxide. The reaction is carried out at elevated temperatures, typically around 80°C, to promote the nucleophilic substitution. The yield is typically around 70-75%, and the selectivity for the 4-methyl-4-sulfanyl-2-pentanone product is high.

What industries use 4-Methyl-4-sulfanyl-2-pentanone (CAS: 19872-52-7)?

4-Methyl-4-sulfanyl-2-pentanone (CAS: 19872-52-7) is used in various industries. It is an important intermediate in the synthesis of flavor and fragrance compounds, particularly for fruity and floral notes. It is also used in the pharmaceutical industry for the synthesis of certain drugs. Additionally, it is used in the polymer industry as a monomer and in the production of sensors for detecting sulfur compounds.

What precautions should be taken when handling 4-Methyl-4-sulfanyl-2-pentanone (CAS: 19872-52-7)?

When handling 4-Methyl-4-sulfanyl-2-pentanone (CAS: 19872-52-7), it is essential to wear appropriate personal protective equipment (PPE) such as gloves and safety goggles. The compound should be handled in a fume hood to minimize exposure. Spills should be contained and disposed of according to local regulations. The material safety data sheet (MSDS) should be consulted for detailed safety information and emergency procedures. Storage should be in a cool, dry place away from heat sources and oxidizing agents.