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Also known as: Pivalonitrile, 630-18-2, 2,2-dimethylpropanenitrile, Tert-butyl cyanide, Propanenitrile, 2,2-dimethyl-, 2,2-dimethylpropionitrile
Molecular Formula
C5H9N
Molecular Weight
83.13  g/mol
InChI Key
JAMNHZBIQDNHMM-UHFFFAOYSA-N
FDA UNII
AQD7ZXJ3PR

CAS 630-18-2
1 2D Structure

CAS 630-18-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,2-dimethylpropanenitrile
2.1.2 InChI
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
2.1.3 InChI Key
JAMNHZBIQDNHMM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)C#N
2.2 Other Identifiers
2.2.1 UNII
AQD7ZXJ3PR
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Pivalonitrile

2. 630-18-2

3. 2,2-dimethylpropanenitrile

4. Tert-butyl Cyanide

5. Propanenitrile, 2,2-dimethyl-

6. 2,2-dimethylpropionitrile

7. Tert-butylnitrile

8. 2-cyano-2-methylpropane

9. Trimethyl Acetonitrile

10. 2,2-dimethylpropanenitril

11. Nsc 890

12. Aqd7zxj3pr

13. Nsc-890

14. Neopentanenitrile

15. Nsc890

16. Einecs 211-133-0

17. T-bucn

18. Mfcd00001847

19. Unii-aqd7zxj3pr

20. Ai3-33242

21. Propanenitrile,2-dimethyl-

22. 2,2-dimethyl-propionitrile

23. Trimethylacetonitrile, 98%

24. 2,2-dimethylpropane Nitrile

25. 2,2-dimethyl-propanenitrile

26. 2,2,2-trimethyl Acetonitrile

27. (ch3)3c-cn

28. Dtxsid7060887

29. Albb-031645

30. Zinc1587676

31. Akos009145687

32. Ls-11506

33. Cs-0017904

34. P0463

35. En300-28910

36. Z-1020

37. Q7199624

38. F0001-1709

39. Z1210869361

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 83.13 g/mol
Molecular Formula C5H9N
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass83.073499291 g/mol
Monoisotopic Mass83.073499291 g/mol
Topological Polar Surface Area23.8 Ų
Heavy Atom Count6
Formal Charge0
Complexity77.8
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

Data currently not available.
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