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Chemistry

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Also known as: 609-12-1, Ethyl 2-bromo-3-methylbutanoate, Ethyl 2-bromo-3-methylbutyrate, Butanoic acid, 2-bromo-3-methyl-, ethyl ester, Ethyl .alpha.-bromoisovalerate, Ethyl alpha-bromoisovalerate

Molecular Formula

C₇H₁₃BrO₂

Molecular Weight

209.08 g/mol

InChI Key

WNFUWONOILPKNX-UHFFFAOYSA-N

FDA UNII

4J9877130M

1 2D Structure

Ethyl 2-Bromoisovalerate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-bromo-3-methylbutanoate

2.1.2 InChI

InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3

2.1.3 InChI Key

WNFUWONOILPKNX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C(C)C)Br

2.2 Other Identifiers

2.2.1 UNII

4J9877130M

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 609-12-1

2. Ethyl 2-bromo-3-methylbutanoate

3. Ethyl 2-bromo-3-methylbutyrate

4. Butanoic Acid, 2-bromo-3-methyl-, Ethyl Ester

5. Ethyl .alpha.-bromoisovalerate

6. Ethyl Alpha-bromoisovalerate

7. 2-bromoisovaleric Acid Ethyl Ester

8. Butyric Acid, 2-bromo-3-methyl-, Ethyl Ester

9. Nsc-8866

10. .alpha.-bromoisovaleric Acid Ethyl Ester

11. 2-bromo-3-methyl-butyric Acid Ethyl Ester

12. 4j9877130m

13. Ethyl 2-bromo Isovalerate

14. Alpha-bromoisovaleric Acid Ethyl Ester

15. Ethyl 2-bromo-3-methyl-butanoate

16. Unii-4j9877130m

17. Nsc 8866

18. Einecs 210-178-3

19. Ethyl A-bromoisovalerate

20. Ethyl-2-bromoisovalerate

21. Ai3-52374

22. 2-bromoisovalerianic Acid Ethyl Ester

23. Ethyl 2-bromoisopentanoate

24. Schembl89146

25. Ethyl2-bromo-3-methylbutanoate

26. Ethyl-2-bromo-3-methylbutyrate

27. 2-bromo Isovaleric Acid

28. Dtxsid20870681

29. Nsc8866

30. Ethyl-2-bromo-3-methyl-butanoate

31. Act02956

32. Mfcd00026855

33. Stl452992

34. Akos003625012

35. Akos016842351

36. Cs-w022654

37. Sb13077

38. 3-(2-chlorophenyl)-1h-indol-5-amine

39. 2-bromo-3-methylbutyric Acid Ethyl Ester

40. Bp-13193

41. Ethyl 2-bromoisovalerate [who-dd]

42. Db-053738

43. Ethyl 2-bromo-3-methylbutyrate, Aldrichcpr

44. Am20100480

45. E0969

46. Ft-0602541

47. En300-40930

48. 2-bromo-3-methylbutanoic Acid Ethyl Ester

49. W-105222

50. Q27259740

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃BrO₂
Molecular Weight	209.08 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	208.00989 g/mol
Monoisotopic Mass	208.00989 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	112
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1