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2D Structure
Also known as: Pentanenitrile, 110-59-8, Butyl cyanide, 1-cyanobutane, 1-butyl cyanide, N-butyl cyanide
Molecular Formula
C5H9N
Molecular Weight
83.13  g/mol
InChI Key
RFFFKMOABOFIDF-UHFFFAOYSA-N
FDA UNII
X44H3R47D4

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
pentanenitrile
2.1.2 InChI
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
2.1.3 InChI Key
RFFFKMOABOFIDF-UHFFFAOYSA-N
2.2 Other Identifiers
2.2.1 UNII
X44H3R47D4
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Pentanenitrile

2. 110-59-8

3. Butyl Cyanide

4. 1-cyanobutane

5. 1-butyl Cyanide

6. N-butyl Cyanide

7. Pentanonitrile

8. N-pentanenitrile

9. Einecs 203-781-8

10. Ccris 6114

11. Brn 1736706

12. Ai3-30052

13. Butane, 1-cyano-

14. Dtxsid3026275

15. X44h3r47d4

16. Valeronitrile [mi]

17. Dtxcid106275

18. Ec 203-781-8

19. 4-02-00-00875 (beilstein Handbook Reference)

20. Valproic Acid Impurity H [ep Impurity]

21. Valproic Acid Impurity H (ep Impurity)

22. Nvaleronitrile

23. 1cyanobutane

24. 1butyl Cyanide

25. Refchem:901589

26. Pentanoic Acid, Nitrile

27. 203-781-8

28. Inchi=1/c5h9n/c1-2-3-4-5-6/h2-4h2,1h

29. N-valeronitrile

30. Mfcd00001974

31. 1-cyano-butane

32. Unii-x44h3r47d4

33. Valeronitrile, 8ci

34. Pentanenitrile, 9ci

35. Valeronitrile, 99.5%

36. Sodium Valproate Impurity 7

37. Schembl28582

38. Schembl57598

39. Ch3(ch2)3cn

40. Pentanenitrile (valeronitrile)

41. Schembl127862

42. Schembl270148

43. Schembl271345

44. Schembl3831862

45. Schembl4686105

46. Schembl5491623

47. Chembl1503158

48. Schembl27562857

49. Chebi:192304

50. Tox21_200282

51. Akos000200376

52. Ncgc00091673-01

53. Ncgc00091673-02

54. Ncgc00257836-01

55. Cas-110-59-8

56. Db-040932

57. Ns00006512

58. V0008

59. En300-27280

60. A802223

61. Q27293542

62. F0001-0220

2.4 Create Date
2005-03-27
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 Count2
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area23.8
Heavy Atom Count6
Formal Charge0
Complexity57.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1