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Also known as: 51828-95-6, Calcium alpha-oxoisocaproate, Unii-5l325uh89s, 5l325uh89s, Einecs 257-457-6, Alpha-ketoisocaproic acid calcium salt

Molecular Formula

C₁₂H₁₈CaO₆

Molecular Weight

298.35 g/mol

InChI Key

WQZNGJIBHXYVNW-UHFFFAOYSA-L

FDA UNII

5L325UH89S

1 2D Structure

Calcium 4-methyl-2-oxovalerate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;4-methyl-2-oxopentanoate

2.1.2 InChI

InChI=1S/2C6H10O3.Ca/c2*1-4(2)3-5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2

2.1.3 InChI Key

WQZNGJIBHXYVNW-UHFFFAOYSA-L

2.2 Other Identifiers

2.2.1 UNII

5L325UH89S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 51828-95-6

2. Calcium Alpha-oxoisocaproate

3. Unii-5l325uh89s

4. 5l325uh89s

5. Einecs 257-457-6

6. Alpha-ketoisocaproic Acid Calcium Salt

7. Ketoisocaproic Acid Calcium

8. Calcium .alpha.-oxoisocaproate

9. .alpha.-ketoisocaproic Acid Calcium Salt

10. Pentanoic Acid, 4-methyl-2-oxo-, Calcium Salt

11. Pentanoic Acid, 4-methyl-2-oxo-, Calcium Salt (2:1)

12. 257-457-6

13. Calcium 4-methyl-2-oxopentanoate

14. Calcium;4-methyl-2-oxopentanoate

15. 2-ketoleucine Calcium Salt

16. 4-methyl-2-oxovaleric Acid Calcium Salt

17. Calcium 2-keto-4-methylvalerate

18. Calcium Alpha-ketoisocaproate

19. Schembl3645981

20. Calcium4-methyl-2-oxopentanoate

21. Dtxsid20966159

22. Wqzngjibhxyvnw-uhfffaoysa-l

23. Akos015833086

24. Akos015965123

25. Ac-1920

26. Calcium .alpha.-ketoisocaproate

27. Calcium Bis(4-methyl-2-oxopentanoate)

28. Fm147046

29. K0023

30. Ns00088601

31. F10915

32. 4-methyl-2-oxovaleric Acid Calcium Salt Hydrate

33. Q27262506

2.4 Create Date

2006-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈CaO₆
Molecular Weight	298.35 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	114
Heavy Atom Count	19
Formal Charge	0
Complexity	121
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	3