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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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2 FDF Dossiers, 2 Europe

2 FDF Dossiers
2 Europe

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Methyl 3-methylbutanoate, 556-24-1, Methyl isopentanoate, Butanoic acid, 3-methyl-, methyl ester, Methyl 3-methylbutyrate, Isovaleric acid, methyl ester

Molecular Formula

C₆H₁₂O₂

Molecular Weight

116.16 g/mol

InChI Key

OQAGVSWESNCJJT-UHFFFAOYSA-N

FDA UNII

QPS4788198

methyl isovalerate is a natural product found in Thymus zygioides, Thymus longicaulis, and Origanum minutiflorum with data available.

1 2D Structure

Methyl Isovalerate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-methylbutanoate

2.1.2 InChI

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

2.1.3 InChI Key

OQAGVSWESNCJJT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(=O)OC

2.2 Other Identifiers

2.2.1 UNII

QPS4788198

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Methyl 3-methylbutanoate

2. 556-24-1

3. Methyl Isopentanoate

4. Butanoic Acid, 3-methyl-, Methyl Ester

5. Methyl 3-methylbutyrate

6. Isovaleric Acid, Methyl Ester

7. Methyl Isovalerianate

8. Fema No. 2753

9. Methylisovalerate

10. 3-methylbutanoic Acid Methyl Ester

11. Isovaleric Acid Methyl Ester

12. 3-methyl-butanoic Acid Methyl Ester

13. Qps4788198

14. Methyl Isovalerate (natural)

15. Einecs 209-117-3

16. Un2400

17. Brn 1699922

18. Isopentanoic Acid Methyl Ester

19. Unii-qps4788198

20. Methyl Iso-valerate

21. Methyl 3-methyl Butanoate

22. Isovaleric Acid-methyl Ester

23. 3-methylbutanoic Acid Methyl

24. Methyl Isovalerate [un2400] [flammable Liquid]

25. 4-02-00-00897 (beilstein Handbook Reference)

26. Schembl112862

27. Methyl Isovalerate [mi]

28. Dtxsid5060300

29. Methyl Isovalerate [fcc]

30. Chebi:89832

31. Fema 2753

32. Methyl Isovalerate [fhfi]

33. Methyl Isovalerate, >=99%, Fg

34. Zinc391144

35. 3-methyl-butyric Acid Methyl Ester

36. Bbl011395

37. Lmfa07010950

38. Mfcd00042866

39. Stl146498

40. Akos005721109

41. Methyl Isovalerate, >=98.0% (gc)

42. Methyl Isovalerate, Analytical Standard

43. Un 2400

44. As-40996

45. Db-003722

46. Ft-0627534

47. I0198

48. Methyl Isovalerate [un2400] [flammable Liquid]

49. Q27162017

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₂O₂
Molecular Weight	116.16 g/mol
XLogP3	1.8
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