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CAS 630-18-2 manufacturers and suppliers on PharmaCompass

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Trimethylacetonitrile
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

1 2D Structure

Trimethylacetonitrile

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
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