CAS 540-80-7

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Also known as: 540-80-7, T-butyl nitrite, 1,1-dimethylethyl nitrite, Nitrous acid, 1,1-dimethylethyl ester, Nitrous acid tert-butyl ester, Nitrous acid, t-butyl ester

Molecular Formula

C₄H₉NO₂

Molecular Weight

103.12 g/mol

InChI Key

IOGXOCVLYRDXLW-UHFFFAOYSA-N

FDA UNII

4780H7U8LU

1 2D Structure

CAS 540-80-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl nitrite

2.1.2 InChI

InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3

2.1.3 InChI Key

IOGXOCVLYRDXLW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)ON=O

2.2 Other Identifiers

2.2.1 UNII

4780H7U8LU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 540-80-7

2. T-butyl Nitrite

3. 1,1-dimethylethyl Nitrite

4. Nitrous Acid, 1,1-dimethylethyl Ester

5. Nitrous Acid Tert-butyl Ester

6. Nitrous Acid, T-butyl Ester

7. (ch3)3cono

8. 4780h7u8lu

9. .alpha.,.alpha.-dimethylethyl Nitrite

10. Tert-butylnitrite

11. Ccris 2098

12. Alpha,alpha-dimethylethyl Nitrite

13. Einecs 208-757-0

14. Brn 1209339

15. T-butylnitrite

16. T-butyinitrite

17. Unii-4780h7u8lu

18. T-butyl-nitrite

19. Tert-butylnitrit

20. Tert.butylnitrite

21. Tertbutyl Nitrite

22. Ter-butyl Nitrite

23. Tert Butyl Nitrite

24. Tert-butyl-nitrite

25. Tert.-butylnitrite

26. Tert.butyl Nitrite

27. Tert. Butyl Nitrite

28. Tert.-butyl Nitrite

29. Tertiarybutyl Nitrite

30. Tertiary Butyl Nitrite

31. Nitrous Acid 1,1-dimethyl Ethyl Ester

32. Tertiary-butyl Nitrite

33. 2-methyl2-propyl Nitrite

34. Tert-butyl Nitrite, 90%

35. Tert-butyl Nitrite, 96%

36. 2-methyl-2-propyl Nitrite

37. Schembl27393

38. 4-01-00-01622 (beilstein Handbook Reference)

39. Tert-butyl Nitrite [mi]

40. Iogxocvlyrdxlw-uhfffaoysa-

41. Amy4009

42. Dtxsid10202316

43. Act08292

44. Bcp25945

45. Zinc3861664

46. Mfcd00002055

47. Akos000121071

48. Nitrous Acid, Tert-butyl Ester

49. Gs-3770

50. 2-biphenyl-3,5-difluoro-aceticacid

51. Ft-0632348

52. N0357

53. Tert-butyl Nitrite, Technical, >=90% (gc)

54. D78334

55. A829951

56. J-802290

57. Q-201796

58. Q27259029

59. F0001-1416

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₄H₉NO₂
Molecular Weight	103.12 g/mol
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	103.063328530 g/mol
Monoisotopic Mass	103.063328530 g/mol
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	64.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1