CAS 107-58-4

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Also known as: 107-58-4, Tert-butylacrylamide, N-(tert-butyl)acrylamide, 2-propenamide, n-(1,1-dimethylethyl)-, N-tert-butylprop-2-enamide, Acrylamide, n-tert-butyl-

Molecular Formula

C₇H₁₃NO

Molecular Weight

127.18 g/mol

InChI Key

XFHJDMUEHUHAJW-UHFFFAOYSA-N

FDA UNII

XJ13FSH48K

1 2D Structure

CAS 107-58-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-tert-butylprop-2-enamide

2.1.2 InChI

InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)

2.1.3 InChI Key

XFHJDMUEHUHAJW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)NC(=O)C=C

2.2 Other Identifiers

2.2.1 UNII

XJ13FSH48K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. T-bu Acrylamide

2. Tert-butylacrylamide

2.3.2 Depositor-Supplied Synonyms

1. 107-58-4

2. Tert-butylacrylamide

3. N-(tert-butyl)acrylamide

4. 2-propenamide, N-(1,1-dimethylethyl)-

5. N-tert-butylprop-2-enamide

6. Acrylamide, N-tert-butyl-

7. N-t-butylacrylamide

8. Xj13fsh48k

9. Nsc-5287

10. N-tert-butyl Acrylamide

11. Nsc 5287

12. Einecs 203-505-6

13. Unii-xj13fsh48k

14. N-(1,1-dimethylethyl)-2-propenamide

15. Brn 1742331

16. Ai3-25002

17. T-bu Acrylamide

18. Mfcd00026271

19. N-t-butyl Acrylamide

20. N-tert.-butylacrylamide

21. N-t-butyl-2-propenamide

22. Ec 203-505-6

23. N- Tertiary Butylacrylamide

24. Dsstox_cid_20114

25. Dsstox_rid_79442

26. Dsstox_gsid_40114

27. N-tert-butylacrylamide,98%

28. Schembl26705

29. 4-04-00-00664 (beilstein Handbook Reference)

30. N-tert-butylacrylamide (tba)

31. N-tert-butylacrylamide, 97%

32. Chembl3184503

33. Dtxsid1040114

34. 2-propenamide,1-dimethylethyl)-

35. Nsc5287

36. N-tert-butyl-2-propenamide

37. Albb-013511

38. Amy40862

39. Zinc1680818

40. Tox21_301092

41. Akos005174133

42. Cs-w013480

43. Ncgc00248285-01

44. Ncgc00254992-01

45. As-17781

46. Cas-107-58-4

47. B0703

48. Ft-0675966

49. En300-64881

50. D70371

51. Q27293858

52. Z1262327478

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃NO
Molecular Weight	127.18 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	127.099714038 g/mol
Monoisotopic Mass	127.099714038 g/mol
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	121
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

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