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2D Structure
Also known as: Methyl caproate, 106-70-7, Hexanoic acid, methyl ester, Hexanoic acid methyl ester, Methyl hexoate, Methyl n-hexanoate
Molecular Formula
C7H14O2
Molecular Weight
130.18  g/mol
InChI Key
NUKZAGXMHTUAFE-UHFFFAOYSA-N
FDA UNII
246364VPJS

Methyl hexanoate is a metabolite found in or produced by Saccharomyces cerevisiae.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl hexanoate
2.1.2 InChI
InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
2.1.3 InChI Key
NUKZAGXMHTUAFE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCCC(=O)OC
2.2 Other Identifiers
2.2.1 UNII
246364VPJS
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Hexanoic Acid Methyl Ester

2. Methyl Caproate

2.3.2 Depositor-Supplied Synonyms

1. Methyl Caproate

2. 106-70-7

3. Hexanoic Acid, Methyl Ester

4. Hexanoic Acid Methyl Ester

5. Methyl Hexoate

6. Methyl N-hexanoate

7. Methyl Capronate

8. Methyl Hexylate

9. Caproic Acid Methyl Ester

10. Fema No. 2708

11. Methyl N-hexoate

12. Nsc 5023

13. Caproic Acid, Methyl Ester

14. N-caproic Acid Methyl Ester

15. Methyl Ester Of Hexanoic Acid

16. Hexanoic Acid,methyl Ester

17. 246364vpjs

18. Nsc-5023

19. We(1:0/6:0)

20. Methyl Caproate (natural)

21. Einecs 203-425-1

22. Brn 1744683

23. Methylcaproate

24. Unii-246364vpjs

25. Hexanoic Acid Methyl

26. Mfcd00009510

27. Methyl Hexanoate, 99%

28. Hexanoic Acid-methyl Ester

29. Ec 203-425-1

30. Schembl124681

31. Methyl Caproate [inci]

32. Methyl Hexanoate [fcc]

33. Methyl Hexanoate [fhfi]

34. Dtxsid0047616

35. Chebi:77322

36. Fema 2708

37. Methyl Caproate [usp-rs]

38. Methyl Hexanoate, >=99%, Fg

39. Nsc5023

40. Zinc1680660

41. Lmfa07010433

42. Methyl Hexanoate, Analytical Standard

43. Stl453686

44. Akos000121260

45. Methyl Hexanoate, Natural, >=99%, Fg

46. Ls-13339

47. Ft-0628711

48. H0111

49. S0304

50. A801486

51. J-001632

52. Q3135043

53. 338dd8be-299b-44ee-816c-16c9bdd20ec6

54. Hexanoic Acid-methyl Ester 1000 Microg/ml In N-hexane

55. Methyl Hexanoate, Certified Reference Material, Tracecert(r)

56. Methyl Caproate, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 130.18 g/mol
Molecular Formula C7H14O2
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass130.099379685 g/mol
Monoisotopic Mass130.099379685 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity79
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1