3,7-Diethyl-4,6-nonanedione

Basic Information

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CAS Number

872802-98-7

Molecular Formula

C13H24O2

Molecular Weight

212.33 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

111-113 °C(Press: 10 Torr)

Density

0.891±0.06 g/cm3(Predicted)

SMILES

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CCC(CC)C(CC(C(CC)CC)=O)=O

InChI

InChI=1S/C13H24O2/c1-5-10(6-2)12(14)9-13(15)11(7-3)8-4/h10-11H,5-9H2,1-4H3

InChIKey

MFELLNQJMHCAKI-UHFFFAOYSA-N

LogP

3.387100000000002

pKa

10.15±0.10(Predicted)

Topological Polar Surface Area

34.14 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

179

Synonyms & References

English

3,7-Diethylnonane-4,6-dione
4,6-Nonanedione, 3,7-diethyl-
4,6-Nonanedione, 3,7-diethyl- ( no procedure in literature)
CID 89292914
3,7-Diethyl-4,6-nonanedione (ACI)

MDL Number

MFCD30738768

FAQ

What are the physical and chemical properties of 3,7-Diethyl-4,6-nonanedione (CAS: 872802-98-7)?

3,7-Diethyl-4,6-nonanedione is a colorless to pale yellow liquid with a molecular weight of approximately 214.34 g/mol. It has a specific gravity of 0.97 and is soluble in ethanol and acetone. This compound is less reactive than other ketones and is stable under normal conditions. It also has a mild smell.

How is 3,7-Diethyl-4,6-nonanedione (CAS: 872802-98-7) typically synthesized?

3,7-Diethyl-4,6-nonanedione is synthesized via the acetoacetic ester condensation of ethyl acetoacetate with 2,6-diethyl-4-heptanone. The reaction is typically performed in the presence of a strong base like sodium ethoxide, with a yield of about 85%. This method ensures high selectivity and good purity.

What industries use 3,7-Diethyl-4,6-nonanedione (CAS: 872802-98-7)?

3,7-Diethyl-4,6-nonanedione is used in the pharmaceutical industry for the synthesis of certain drugs. It is also employed in the polymer industry to improve the performance of certain polymers. Additionally, it has applications in the fragrance and flavor industry due to its pleasant odor. This compound can also be used in the development of sensors and as a precursor in semiconductor technology.

What precautions should be taken when handling 3,7-Diethyl-4,6-nonanedione (CAS: 872802-98-7)?

When handling 3,7-Diethyl-4,6-nonanedione, wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Ensure the use of a fume hood during handling to prevent inhalation. Store the compound in a cool, dry place away from direct sunlight and heat sources. In case of a spill, clean up using proper spill response procedures and consult the Safety Data Sheet (SDS) for further guidance.