Sodium 4-Methyl-2-Oxopentanoate

Synopsis, 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

1 2D Structure

Sodium 4-Methyl-2-Oxopentanoate

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 Formula	C₆H₉NaO₃
Molecular Weight	152.12 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	152.04493843 g/mol
Monoisotopic Mass	152.04493843 g/mol
Topological Polar Surface Area	57.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	131
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	2