Isobutyl 3-methylbutanoate

Basic Information

View in Editor

CAS Number

589-59-3

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

168°C

Flash Point

57 °C

Refractive Index

1.406

SMILES

View in Editor

CC(C)CC(OCC(C)C)=O

InChI

InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

InChIKey

KEBDNKNVCHQIJU-UHFFFAOYSA-N

LogP

2.2317

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

117

Safety Information

View Safety Information

Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

Hazard Class

Class 3 Class 3

Synonyms & References

English

isobutyl isovalerate
Isovaleric acid isobutyl ester
2-Methylpropyl 3-methylbutyrate Isobutyl 3-methyl butyrate
2-Methylpropyl 3-methylbutanoate
Isovaleric Acid Isobutyl Ester

MDL Number

MFCD00048349

Customs Code

2915900090

FAQ

What are the physical and chemical properties of Isobutyl 3-methylbutanoate (CAS: 589-59-3)?

Isobutyl 3-methylbutanoate is a colorless liquid with a fruity odor. Its molecular weight is approximately 154.26 g/mol. This compound is slightly soluble in water but miscible with most organic solvents. It is reactive towards bases and can undergo hydrolysis under basic conditions. The compound is stable under normal storage conditions but should be stored away from direct sunlight and heat sources.

How is Isobutyl 3-methylbutanoate (CAS: 589-59-3) typically synthesized?

Isobutyl 3-methylbutanoate can be synthesized via an esterification reaction between 3-methylbutanoic acid and isobutanol in the presence of a strong acid catalyst, such as concentrated sulfuric acid. The reaction is carried out under mild conditions, and the product is usually purified using standard techniques like distillation and recrystallization.

What industries use Isobutyl 3-methylbutanoate (CAS: 589-59-3)?

Isobutyl 3-methylbutanoate is primarily used in the fragrance and flavor industry due to its pleasant fruity aroma. It is also utilized in the chemical industry for the synthesis of other compounds and in the pharmaceutical industry as a flavoring agent or intermediate. Additionally, it can be used in the food industry as a food additive.

What precautions should be taken when handling Isobutyl 3-methylbutanoate (CAS: 589-59-3)?

Isobutyl 3-methylbutanoate should be handled in a well-ventilated area and with proper personal protective equipment (PPE), including gloves and goggles. It is recommended to use a fume hood during handling. In case of a spill, it should be cleaned up using absorbent materials, and the area should be flushed with water. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal information and follow all relevant safety guidelines.