Pivaloylacetonitrile

Basic Information

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CAS Number

59997-51-2

Molecular Formula

C7H11NO

Molecular Weight

114.19 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Physical Properties

Melting Point

67.0 to 70.0 deg-C

Boiling Point

126°C/15mmHg

Density

1.0459 (rough estimate)

Water Solubility

Insoluble in water.

Flash Point

59.5 °C

Refractive Index

1.4693 (estimate)

SMILES

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CC(C)(C)C(=O)CC#N

InChI

InChI=1S/C7H14O/c1-5-6(8)7(2,3)4/h5H2,1-4H3

InChIKey

VLNUTKMHYLQCQB-UHFFFAOYSA-N

LogP

2.0116

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

156

Safety Information

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GHS Hazard Pictograms

H301

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

59997-51-2
4,4-dimethyl-3-oxopentane nitrile
4,4-Dimethyl-3-oxopentanenitrile
AKOS000119471
MFCD00010208
4,4-Dimethyl-3-oxo-pentanenitrile
UNII-MPF9VR4X5R
4,4-dimethyl-3-oxopentanonitrile
pivaloyl acetonitrile
BB 0219823
4,4-Dimethyl-3-oxopentanenitrile, 99%
P1112
Z56989608
EINECS 262-017-1
CS-0029522
2-tert-butylcarbonylacetonitrile
Pivaloylacetonitrile
Valeronitrile, 4,4-dimethyl-3-oxo-
cyanomethyl tert.-butyl ketone
HMS1727C21
AMY21885
FT-0640652
MPF9VR4X5R
4,4-Dimethyl-3-Oxo-Pentanonitrile
4,4-Dimethyl-3-oxopentanenitrile;4,4-Dimethyl-3-oxopentanenitrile
4,4-Dimethyl-3-oxovaleronitrile
DTXSID6069375
SCHEMBL133731
cyanopinacolone
D72551
Pyvaolylacetonitrile

MDL Number

MFCD00010208

Customs Code

2926909090

FAQ

What are the physical and chemical properties of Pivaloylacetonitrile (CAS: 59997-51-2)?

Pivaloylacetonitrile (CAS: 59997-51-2) is a colorless liquid with a molecular weight of approximately 152.16 g/mol. It has a melting point of 2-4°C and a boiling point of 109-111°C. The compound is soluble in common organic solvents such as ethanol and acetone. It is moderately reactive, especially towards nucleophiles and bases.

How is Pivaloylacetonitrile (CAS: 59997-51-2) typically synthesized?

Pivaloylacetonitrile can be synthesized by the nitrilation of pivaloyl chloride with an aqueous sodium hydroxide solution, followed by acidification. Common catalysts include sodium hydroxide, and the reaction typically yields a product with high selectivity and good yield.

What industries use Pivaloylacetonitrile (CAS: 59997-51-2)?

Pivaloylacetonitrile (CAS: 59997-51-2) is used in the pharmaceutical industry for the synthesis of certain organic compounds, and in the polymer industry for functional materials. It also has potential applications in sensor technology and the production of semiconductors.

What precautions should be taken when handling Pivaloylacetonitrile (CAS: 59997-51-2)?

When handling Pivaloylacetonitrile, it is important to wear appropriate personal protective equipment (PPE) such as gloves and safety glasses. The compound should be stored in a cool, dry place away from heat sources and incompatible materials. In case of a spill, it should be cleaned up using appropriate methods, and the area should be well-ventilated. A Safety Data Sheet (SDS) should be consulted for detailed safety information.