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CAS Number: 3302-16-7
3,3-dimethylbutanenitrile

Structure

3,3-dimethylbutanenitrile
Name: 3,3-dimethylbutanenitrile
Synonyms:
General Information
Product Number: 3302167
CAS Registry Number: 3302-16-7
Name:
        Butanenitrile, 3,​3-​dimethyl-
        Butyronitrile, 3,​3-​dimethyl- (6CI,​7CI,​8CI); 1-​Cyano-​2,​2-​dimethylpropane; 3,​3-​Dimethylbutyronitril​e; NSC 1079; Neopentanecarbonitri​le; t-​Butylacetonitrile 
 
Chemical Formula: C6H11N
Exact Mass: 97.09
Molecular Weight: 97.16
m/z: 97.09 (100.0%), 98.09 (6.9%)
Elemental Analysis: C, 74.17; H, 11.41; N, 14.42
 
InChI: InChI=1S/C6H11N/c1-6(2,3)4-5-7/h4H2,1-3H3
InChIKey: XFOWYEKVIRMOBI-UHFFFAOYSA-N
Canonical SMILES : CC(C)(C)CC#N
 
Thermal Properties Value Condition Note
Boiling Point 137 °C   (1)CAS
Boiling Point 136-137 °C   (2)CAS
Boiling Point 135-137 °C   (3)CAS
Boiling Point 129-130 °C Press: 656 Torr (4)CAS
Boiling Point 50 °C Press: 50 Torr (5)IC
Melting Point 31-33 °C   (4)CAS

Specification

98%

References
  1. (1) Birch, Arthur J.; Journal of the Chemical Society 1949, P2721-2 CAPLUS
  2. (2) Lynch, E. R.; Journal of the Chemical Society 1960, P1254-62 CAPLUS
  3. (3) Newman, Melvin S.; Journal of the American Chemical Society 1960, V82, P873-5 CAPLUS
  4. (4) Sugihara, James M.; Journal of Organic Chemistry 1963, V28, P1406-9 CAPLUS
  5. (5) Kobler, Heinz; Justus Liebigs Annalen der Chemie 1978, (12), P1946-62 CAPLUS
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