3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate

Basic Information

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CAS Number

59219-71-5

Molecular Formula

C18H36O2

Molecular Weight

284.48 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

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Density

0.856 g/mL at 20 °C

Refractive Index

n20/D 1.437

SMILES

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CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C

InChI

InChI=1S/C18H36O2/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8/h14-15H,9-13H2,1-8H3

InChIKey

UIVPNOBLHXUKDX-UHFFFAOYSA-N

LogP

5.454400000000006

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Synonyms & References

English

Hexanoic acid,3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester
3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate
3,5,5-Trimethylhexyl 3,5,5-trimethylcaproat
EINECS 261-665-2
isononyl isonanoate
Isononyl isononanoate
isononyl isononoate

MDL Number

MFCD03791105

FAQ

What are the physical and chemical properties of 3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate (CAS: 59219-71-5)?

3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate (CAS: 59219-71-5) is a colorless to light yellow liquid with a high boiling point and good solubility in organic solvents. It has a molecular weight of approximately 290.42 and is relatively stable under normal conditions. It exhibits low reactivity, making it suitable for various applications without degrading easily.

How is 3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate (CAS: 59219-71-5) typically synthesized?

3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate (CAS: 59219-71-5) is typically synthesized through esterification of 3,5,5-trimethylhexanoic acid with 3,5,5-trimethylhexanol. Commonly, sulfuric acid or a strong base like sodium hydroxide is used as a catalyst. The reaction involves heating the reactants to promote the formation of the ester, resulting in a high yield of the desired product.

What industries use 3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate (CAS: 59219-71-5)?

3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate (CAS: 59219-71-5) is used in the pharmaceutical, polymer, and sensor industries for its unique chemical properties. It serves as a raw material for the synthesis of pharmaceuticals, enhances the performance of polymers, and is also used in the development of chemical sensors due to its stability and reactivity.

What precautions should be taken when handling 3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate (CAS: 59219-71-5)?

When handling 3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate (CAS: 59219-71-5), it is essential to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. Store the compound in a fume hood to minimize exposure to fumes. In case of spills, immediately clean them up using appropriate absorbents and follow the safety data sheet (SDS) for disposal. Always ensure proper ventilation and follow all laboratory safety protocols.