Butyl 3-methylbutanoate

Basic Information

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CAS Number

109-19-3

Molecular Formula

C9H18O2

Molecular Weight

158.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Physical Properties

Melting Point

-92.8°C (estimate)

Boiling Point

176°C

Flash Point

145 ºF

Refractive Index

1.409

SMILES

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CCCCOC(=O)CC(C)C

InChI

InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3

InChIKey

AYWJSCLAAPJZEF-UHFFFAOYSA-N

LogP

2.375800000000001

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

108

Safety Information

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Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H316 Causes mild skin irritation
Skin corrosion/irritation

Hazard Class

Class 3.2 Class 3.2

Synonyms & References

English

Butyl 3-methylbutanoate
Butyl isovalerate FCC
Butyl Isovalerate
Butyl-3-methylbutanoate
Isovaleric Acid Butyl Ester
FEMA 2218
Butylisovalerat
BUTYLISOVALERIANAT
1-butylisovalerate
BUTYL ISOPENTANOATE
N-BUTYL ISOVALERATE
n-butylisopentanoate
BUTYL ISOVALERIANATE
1-Butyl isovalerate
BUTYL ISOVALERATE

MDL Number

MFCD00048775

Customs Code

2915900090

FAQ

What are the physical and chemical properties of Butyl 3-methylbutanoate (CAS: 109-19-3)?

Butyl 3-methylbutanoate (CAS: 109-19-3) is a clear, colorless to pale yellow liquid with a fruity odor. Its molecular weight is approximately 130.23 g/mol. It has a melting point of -30°C, boiling point of 167-168°C, and a density of 0.883 g/cm³. It is slightly soluble in water but miscible with most organic solvents. Chemically, it is stable under normal conditions but can react with strong bases and acids. It has good reactivity with Grignard reagents, making it useful in organic synthesis.

How is Butyl 3-methylbutanoate (CAS: 109-19-3) typically synthesized?

Butyl 3-methylbutanoate (CAS: 109-19-3) is typically synthesized via an esterification reaction between 3-methylbutanoic acid and butanol in the presence of a catalyst such as sulfuric acid or a solid acid. The reaction is carried out at room temperature, and the product is purified by distillation. This method provides a good yield and selectivity, making it a common and efficient synthesis route.

What industries use Butyl 3-methylbutanoate (CAS: 109-19-3)?

Butyl 3-methylbutanoate (CAS: 109-19-3) finds applications in the fragrance and flavor industry, where it is used as a component in perfumes and food additives due to its pleasant fruity aroma. It is also used in the pharmaceutical industry as a solvent and in the polymer industry as a plasticizer. Additionally, it is utilized in the production of certain types of sensors and semiconductors for its specific chemical properties.

What precautions should be taken when handling Butyl 3-methylbutanoate (CAS: 109-19-3)?

When handling Butyl 3-methylbutanoate (CAS: 109-19-3), it is important to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from heat and sources of ignition. Fume hoods should be used during handling to minimize inhalation risks. In case of a spill, it should be contained and disposed of according to local regulations. Always consult the Safety Data Sheet (SDS) for specific safety guidelines and emergency procedures.