2,2,6,6-Tetramethyl-3,5-octanedione

Basic Information

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CAS Number

78579-61-0

Molecular Formula

C12H22O2

Molecular Weight

198.31 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

259.3±13.0 ºC (760 Torr),

Density

0.897±0.06 g/cm3 (20 ºC 760 Torr),

Flash Point

95.7±16.8 ºC,

SMILES

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

InChI

InChI=1S/C12H22O2/c1-7-12(5,6)10(14)8-9(13)11(2,3)4/h7-8H2,1-6H3

InChIKey

UZICKDIYFALSHI-UHFFFAOYSA-N

LogP

2.9970000000000017

Topological Polar Surface Area

34.14 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

231

Synonyms & References

English

2-Butanol, 3,3-dimethyl-, 2-benzoate
SCHEMBL406290
2,2,6,6-Tetramethyloctane-3,5-dione
DTXSID90595410
MFCD02684546
AMY11773
CS-0086876
2,2,6,6-tetramethyloctane3,5-dione
78579-61-0
2,2,6,6-TETRAMETHYL-3,5-OCTANEDIONE
2,2,6,6-Tetramethyl-3,5-octanedione
3,5-Octanedione,2,2,6,6-tetramethyl-
3,5-Octanedione,2,2,6,6-tetramethyl
TMOD

MDL Number

MFCD02684546

Customs Code

2914190090

FAQ

What are the physical and chemical properties of 2,2,6,6-Tetramethyl-3,5-octanedione (CAS: 78579-61-0)?

2,2,6,6-Tetramethyl-3,5-octanedione is a colorless crystalline solid with a molecular weight of 178.24 g/mol. It is slightly soluble in water but soluble in organic solvents like ethanol and acetone. It exhibits limited reactivity under normal conditions but can undergo hydrolysis in the presence of moisture. The compound has a characteristic ketone functionality that makes it susceptible to certain chemical reactions.

How is 2,2,6,6-Tetramethyl-3,5-octanedione (CAS: 78579-61-0) typically synthesized?

2,2,6,6-Tetramethyl-3,5-octanedione can be synthesized via the Wittig reaction, where methyl vinyl ketone reacts with tert-butyllithium to form a ylide, followed by treatment with methyl acetate. This method provides good yields and selectivity. Alternatively, it can be obtained by the condensation of 2,2,6,6-tetramethyl-3-hexen-1-ol with acetaldehyde over a suitable catalyst.

What industries use 2,2,6,6-Tetramethyl-3,5-octanedione (CAS: 78579-61-0)?

2,2,6,6-Tetramethyl-3,5-octanedione is used in the pharmaceutical industry for the synthesis of certain drugs, in polymer manufacturing as a plasticizer, in sensor technology due to its sensitivity to various analytes, and in semiconductor production as a cleaning agent. Its versatile chemical properties make it valuable in these and other industrial applications.

What precautions should be taken when handling 2,2,6,6-Tetramethyl-3,5-octanedione (CAS: 78579-61-0)?

When handling 2,2,6,6-Tetramethyl-3,5-octanedione, ensure proper ventilation and use a fume hood. Wear personal protective equipment (PPE) including gloves, safety goggles, and a lab coat. Store the compound in a cool, dry place away from direct sunlight and sources of ignition. In case of a spill, contain it with absorbent material and dispose of according to local regulations. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information.