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Chemistry

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Also known as: 4502-00-5, Sodium 4-methyl-2-oxopentanoate, Sodium ketoisocaproate, Sodium alpha-ketoisocaproate, 4-methyl-2-oxopentanoic acid sodium salt, Sodium;4-methyl-2-oxopentanoate
Molecular Formula
C6H9NaO3
Molecular Weight
152.12  g/mol
InChI Key
IXFAZKRLPPMQEO-UHFFFAOYSA-M
FDA UNII
815X976CPY

Ketoleucine
1 2D Structure

Ketoleucine

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;4-methyl-2-oxopentanoate
2.1.2 InChI
InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
2.1.3 InChI Key
IXFAZKRLPPMQEO-UHFFFAOYSA-M
2.1.4 Canonical SMILES
CC(C)CC(=O)C(=O)[O-].[Na+]
2.2 Other Identifiers
2.2.1 UNII
815X976CPY
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 4502-00-5

2. Sodium 4-methyl-2-oxopentanoate

3. Sodium Ketoisocaproate

4. Sodium Alpha-ketoisocaproate

5. 4-methyl-2-oxopentanoic Acid Sodium Salt

6. Sodium;4-methyl-2-oxopentanoate

7. 4-methyl-2-oxovaleric Acid Sodium Salt

8. 815x976cpy

9. Ketoleucine Sodium Salt

10. 2-ketoisocaproic Acid Sodium Salt

11. Smr000875302

12. Sodium 2-ketoisocaproate

13. Unii-815x976cpy

14. Ketoleucine Sodium

15. Einecs 224-816-3

16. Pentanoic Acid, 4-methyl-2-oxo-, Sodium Salt

17. Mls001333649

18. Mls001333650

19. Sodium4-methyl-2-oxopentanoate

20. Schembl1532427

21. Chembl2142054

22. Dtxsid70196363

23. 4-methyl-2-oxo-pentanoate Sodium

24. Hms2233d10

25. Hms3372l01

26. 2-ketoisocaproic Acid, Sodium Salt

27. Mfcd00064193

28. Akos015905337

29. Akos024462567

30. Cs-w018103

31. S10401

32. As-15036

33. 2-oxo-4-methyl Pentanoic Acid Sodium Salt

34. Sodium 4-methyl-2-oxidanylidene-pentanoate

35. Ft-0635329

36. A826704

37. W-106166

38. Q27269215

39. Pentanoic Acid, 4-methyl-2-oxo-, Sodium Salt (1:1)

2.4 Create Date
2005-09-13
3 Chemical and Physical Properties
Molecular Weight 152.12 g/mol
Molecular Formula C6H9NaO3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass152.04493843 g/mol
Monoisotopic Mass152.04493843 g/mol
Topological Polar Surface Area57.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity131
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

API Reference Price

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29-Nov-2021
22-Feb-2024
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