CAS 97-62-1

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Also known as: 97-62-1, Ethyl 2-methylpropanoate, Isobutyric acid ethyl ester, Ethylisobutyrate, Ethyl isobutanoate, Propanoic acid, 2-methyl-, ethyl ester

Molecular Formula

C₆H₁₂O₂

Molecular Weight

116.16 g/mol

InChI Key

WDAXFOBOLVPGLV-UHFFFAOYSA-N

FDA UNII

9A9661LN4H

ethyl isobutyrate is a natural product found in Streptomyces, Humulus lupulus, and other organisms with data available.

1 2D Structure

CAS 97-62-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-methylpropanoate

2.1.2 InChI

InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3

2.1.3 InChI Key

WDAXFOBOLVPGLV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C)C

2.2 Other Identifiers

2.2.1 UNII

9A9661LN4H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ethyl 2-methylpropanoate

2.3.2 Depositor-Supplied Synonyms

1. 97-62-1

2. Ethyl 2-methylpropanoate

3. Isobutyric Acid Ethyl Ester

4. Ethylisobutyrate

5. Ethyl Isobutanoate

6. Propanoic Acid, 2-methyl-, Ethyl Ester

7. Ethyl 2,2-dimethylacetate

8. Isobutyric Acid, Ethyl Ester

9. Ethyl 2-methylpropionate

10. Fema No. 2428

11. Propionic Acid, 2-methyl-, Ethyl Ester

12. Ethyl Iso-butyrate

13. Nsc 97194

14. Ethyl 2-methyl-propionyl

15. Chebi:87303

16. 9a9661ln4h

17. 2-methyl-propanoic Acid Ethyl Ester

18. Nsc-97194

19. Ethyl Ester Of 2-methyl-propanoic Acid

20. We(2:0/3:0(2me))

21. Ethyl Isobutyrate (natural)

22. Einecs 202-595-4

23. Un2385

24. Brn 0773846

25. Unii-9a9661ln4h

26. Ai3-06121

27. 2-methylpropanoic Acid Ethyl Ester

28. 2-methyl-propionic Acid Ethyl Ester

29. Ethylmethylpropanoate

30. Ethyl Methylpropanoate

31. Isobutyric Acid Ethyl

32. Nat.ethyl Isobutyrate

33. Ethyl-2-methylproanoate

34. Ethyl Isobutyrate, 99%

35. Isobutanoic Acid Ethyl Ester

36. Schembl80284

37. Ethyl Isobutyrate [mi]

38. Chembl295870

39. Ethyl 2-methylpropanoate, 9ci

40. Wln: 2ovy1&1

41. Ethyl Isobutyrate [fcc]

42. Natural Ethyl Isobutyrate

43. Dtxsid7047728

44. Ethyl Isobutyrate [fhfi]

45. Fema 2428

46. Zinc391109

47. 2-methylpropanoic Acid, Ethyl Ester

48. Nsc97194

49. Iso Butyric Acid Ethyl Ester

50. Lmfa07010503

51. Mfcd00009165

52. Ethyl Isobutyrate, Analytical Standard

53. Akos008948132

54. Un 2385

55. Ethyl Isobutyrate, >=98%, Fcc, Fg

56. Bs-24579

57. Ft-0625782

58. I0105

59. Ethyl Isobutyrate, Natural, >=98%, Fcc, Fg

60. Ethyl Isobutyrate [un2385] [flammable Liquid]

61. Q-201085

62. Q27159510

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₂O₂
Molecular Weight	116.16 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	116.083729621 g/mol
Monoisotopic Mass	116.083729621 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	76.6
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