CAS 547-63-7

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Also known as: 547-63-7, Methyl 2-methylpropanoate, Propanoic acid, 2-methyl-, methyl ester, Methyl isobutanoate, Methyl 2-methylpropionate, Isobutyric acid, methyl ester

Molecular Formula

C₅H₁₀O₂

Molecular Weight

102.13 g/mol

InChI Key

BHIWKHZACMWKOJ-UHFFFAOYSA-N

FDA UNII

EM286QL922

Methyl-2-methylpropanoate is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

CAS 547-63-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-methylpropanoate

2.1.2 InChI

InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3

2.1.3 InChI Key

BHIWKHZACMWKOJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C(=O)OC

2.2 Other Identifiers

2.2.1 UNII

EM286QL922

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Methyl 2-methylpropanoate

2.3.2 Depositor-Supplied Synonyms

1. 547-63-7

2. Methyl 2-methylpropanoate

3. Propanoic Acid, 2-methyl-, Methyl Ester

4. Methyl Isobutanoate

5. Methyl 2-methylpropionate

6. Isobutyric Acid, Methyl Ester

7. Methylisobutyrate

8. Isobutyric Acid Methyl Ester

9. 106989-11-1

10. Poly(l-lactide) 1.0 Dl/g

11. Fema No. 2694

12. Methylester Kyseliny Isomaselne

13. Nsc 126780

14. 26161-42-2

15. 2-methylpropanoic Acid Methyl Ester

16. Poly(l-lactide) 2.0 Dl/g

17. Poly(l-lactide) 4.0 Dl/g

18. Em286ql922

19. Poly(l-lactic Acid)

20. Nsc-126780

21. Mfcd00166383

22. Poly(d-lactide)

23. D-lactide Polymer

24. Methyl Isobutyrate (natural)

25. Einecs 208-929-5

26. Methylester Kyseliny Isomaselne [czech]

27. Brn 1740720

28. Unii-em286ql922

29. Mfcd00008914

30. Isobutyric Acid Methyl

31. Methyl Methylpropanoate

32. Methyl 2-methylproponate

33. Methyl Isobutyrate, 99%

34. Methyl Methacrylate Polymer

35. Isobutyric Acid-methyl Ester

36. Schembl66536

37. Iso Butyric Acid Methyl Ester

38. (ch3)2chc(o)och3

39. Methyl Isobutyrate, 99%, Fg

40. Wln: 1y1&vo1

41. Methyl Isobutyrate [mi]

42. Poly(d-lactide) ~1.2 Dl/g

43. Dtxsid5060275

44. Methyl Isobutyrate [fcc]

45. Chebi:73689

46. Fema 2694

47. Methyl Isobutyrate [fhfi]

48. Methyl Isobutyrate, Natural, 98%

49. Zinc388287

50. Bba16142

51. Cs-d1465

52. Mfcd00131929

53. Nsc126780

54. Methacrylic Acid Methyl Ester Polymer

55. 2-methyl-propanoic Acid, Methyl Ester

56. Akos005259719

57. At32202

58. Bp-30192

59. Bs-22318

60. Ft-0628333

61. I0106

62. M0088

63. A830359

64. Propanoic Acid, 2-hydroxy-, (2r)-, Homopolymer

65. Q146123

66. J-522610

67. Q27143856

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₀O₂
Molecular Weight	102.13 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	102.068079557 g/mol
Monoisotopic Mass	102.068079557 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	66.5
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