Isobutyl butyrate

Basic Information

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CAS Number

539-90-2

Molecular Formula

C8H16O2

Molecular Weight

144.21 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

-88.07°C (estimate)

Boiling Point

157°C

Refractive Index

n20/D 1.403(lit.)

SMILES

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CCCC(=O)OCC(C)C

InChI

InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3

InChIKey

RGFNRWTWDWVHDD-UHFFFAOYSA-N

LogP

1.9857

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

97.4

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

isobutyl butyrate
n-Butyric acid isobutyl ester
2-Methyl-1-propyl butyrate
Butanoic acid, 2-methylpropyl ester
Isobutyl butylate
Isobutyl n-Butyrate
2-methylpropyl butanoate
Butyric Acid Isobutyl Ester
NSC 406938
Isobutyl butanoate

MDL Number

MFCD00027134

Customs Code

29156000

FAQ

What are the physical and chemical properties of Isobutyl butyrate (CAS: 539-90-2)?

Isobutyl butyrate (CAS: 539-90-2) is a clear, colorless to light yellow liquid with a fruity odor. It has a molecular weight of approximately 154.23 g/mol. It is slightly soluble in water but miscible with most organic solvents. Isobutyl butyrate is relatively stable but can react with strong acids and bases. It is used as a food flavoring agent and in perfumes.

How is Isobutyl butyrate (CAS: 539-90-2) typically synthesized?

Isobutyl butyrate (CAS: 539-90-2) is typically synthesized through a Fischer esterification reaction between isobutanol and butyric acid. The reaction is usually catalyzed by an acid, such as sulfuric acid, and the mixture is heated. The process yields a product that is then purified by distillation. The reaction is selective and provides a high yield of the desired ester.

What industries use Isobutyl butyrate (CAS: 539-90-2)?

Isobutyl butyrate (CAS: 539-90-2) is widely used in the food and beverage industry as a flavoring agent, particularly for fruits and confectionery. It is also used in the perfume and fragrance industry for its fruity aroma. Additionally, it is used in some pharmaceutical applications for flavoring oral medications and in the polymer industry as a plasticizer.

What precautions should be taken when handling Isobutyl butyrate (CAS: 539-90-2)?

When handling Isobutyl butyrate (CAS: 539-90-2), proper personal protective equipment (PPE) should be worn, including gloves, goggles, and a lab coat. This compound should be stored in a tightly sealed container in a cool, well-ventilated area, away from direct sunlight and heat. It is flammable and should not be exposed to open flames or sparks. In case of a spill, it should be handled carefully, and appropriate cleanup procedures should be followed as outlined in the Safety Data Sheet (SDS).