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2D Structure
Also known as: 544-16-1, N-butyl nitrite, 1-butyl nitrite, Nitrous acid, butyl ester, Nitrous acid butyl ester, Nitrous acid, n-butyl ester
Molecular Formula
C4H9NO2
Molecular Weight
103.12  g/mol
InChI Key
JQJPBYFTQAANLE-UHFFFAOYSA-N
FDA UNII
44P8QG0F3T

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
butyl nitrite
2.1.2 InChI
InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3
2.1.3 InChI Key
JQJPBYFTQAANLE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCON=O
2.2 Other Identifiers
2.2.1 UNII
44P8QG0F3T
2.3 Synonyms
2.3.1 MeSH Synonyms

1. N-butyl Nitrite

2. N-butyl Nitrite, 15n-labeled

2.3.2 Depositor-Supplied Synonyms

1. 544-16-1

2. N-butyl Nitrite

3. 1-butyl Nitrite

4. Nitrous Acid, Butyl Ester

5. Nitrous Acid Butyl Ester

6. Nitrous Acid, N-butyl Ester

7. N-butylnitrite

8. Butylnitrite

9. Nci-c56553

10. Nsc 8426

11. N-c4h9ono

12. Butyl Ester Of Nitrous Acid

13. 44p8qg0f3t

14. Nsc-8426

15. Ccris 838

16. Einecs 208-862-1

17. Brn 1701036

18. Unii-44p8qg0f3t

19. Ai3-15310

20. Nitrous Acid Butyl

21. Butyl Nitrite, 95%

22. Butyl Nitrite(technical)

23. T-butyl-2-bromobutanoate

24. Dsstox_cid_29378

25. Dsstox_rid_83493

26. Dsstox_gsid_49418

27. N-butyl Nitrite [mi]

28. Schembl166345

29. Butyl Nitrite [mart.]

30. Chembl3181968

31. Dtxsid8049418

32. Jqjpbyftqaanle-uhfffaoysa-

33. Amy4016

34. Nsc8426

35. Chebi:173360

36. Zinc4262304

37. Tox21_202927

38. Mfcd00002058

39. Stl280334

40. Akos015995388

41. Un 2351

42. Ncgc00260473-01

43. Bp-20316

44. Cas-544-16-1

45. Ls-13006

46. Db-000272

47. N0376

48. A830171

49. J-519967

50. J-802250

51. Q3342208

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 103.12 g/mol
Molecular Formula C4H9NO2
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass103.063328530 g/mol
Monoisotopic Mass103.063328530 g/mol
Topological Polar Surface Area38.7 Ų
Heavy Atom Count7
Formal Charge0
Complexity47
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Vasodilator Agents

Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)