3,3-Dimethyl-2-oxobutanenitrile

HCID 94527

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 42867-40-3
Standard SMILES: CC(C)(C)C(=O)C#N
InChIKey: NPBLQPWAISGYEU-UHFFFAOYSA-N
Molecular formula: C6H9NO
Average molar mass: 111.14 g/mol
Monoisotopic mass: 111.06841391

Names & identifiers

Preferred name: 3,3-Dimethyl-2-oxobutanenitrile
IUPAC: 2,2-dimethylpropanoyl cyanide
English name: PIVALOYL CYANIDE
Molecular formula: C6H9NO
Molecular weight: 111.14

Names & synonyms

42867-40-33,3-Dimethyl-2-oxobutanenitrileButanenitrile, 3,3-dimethyl-2-oxo-DTXSID2073516RefChem:1065625DTXCID5040178255-978-3Pivaloyl cyanide2,2-dimethylpropanoyl cyanideMFCD00043120Trimethylacetyl cyanideTrimethylpyruvonitrile

Show more names

Valeryl cyanidetrimethylacetylcyanideNPBLQPWAISGYEU-UHFFFAOYSA-N2,2-dimethylpropanoylcyanide2-Oxo-3,3-dimethylbutyronitrile2-Oxo-3,3-dimethylbutanenitrile

3,3-Dimethyl-2-oxobutyronitrileEINECS 255-978-3Trimethylbrenztraubensaurenitril [German]Trimethylbrenztraubensaurenitrilt-butyl cyanoketoneSCHEMBL259974733-Dimethyl-2-oxobutanenitrileAKOS006229682

Database identifiers

CAS: 42867-40-3
PubChem CID: 94527
DTXSID: DTXSID2073516
EC Number: 255-978-3
Nikkaji: J309.992J

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 144

Physicochemical properties

Boiling point: 147 ℃ · 147℃
Density: 0.94 · 0.940
Flash point: 43 ℃ · 43℃
storage temp.: 2 · Storage temp. 2-8°C
Appearance: Colorless to light yellow Liquid
EWG's Food Scores: 1 · 1
EPA Substance Registry System: 3 · Butanenitrile, 3,3-dimethyl-2-oxo- (42867-40-3)