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Chemistry

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Also known as: 51828-94-5, Calcium alpha-ketovaline, 3-methyl-2-oxobutyric acid calcium salt, Calcium 3-methyl-2-oxobutyrate, Calcium 3-methyl-2-oxobutyrate (1:2), Calcium;3-methyl-2-oxobutanoate
Molecular Formula
C10H14CaO6
Molecular Weight
270.29  g/mol
InChI Key
IMZGMVJQWNJKCI-UHFFFAOYSA-L
FDA UNII
00T4085CBX

Alpha-Ketovaline Calcium
1 2D Structure

Alpha-Ketovaline Calcium

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
calcium;3-methyl-2-oxobutanoate
2.1.2 InChI
InChI=1S/2C5H8O3.Ca/c2*1-3(2)4(6)5(7)8;/h2*3H,1-2H3,(H,7,8);/q;;+2/p-2
2.1.3 InChI Key
IMZGMVJQWNJKCI-UHFFFAOYSA-L
2.1.4 Canonical SMILES
CC(C)C(=O)C(=O)[O-].CC(C)C(=O)C(=O)[O-].[Ca+2]
2.2 Other Identifiers
2.2.1 UNII
00T4085CBX
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 51828-94-5

2. Calcium Alpha-ketovaline

3. 3-methyl-2-oxobutyric Acid Calcium Salt

4. Calcium 3-methyl-2-oxobutyrate

5. Calcium 3-methyl-2-oxobutyrate (1:2)

6. Calcium;3-methyl-2-oxobutanoate

7. 00t4085cbx

8. Butanoic Acid, 3-methyl-2-oxo-, Calcium Salt

9. Unii-00t4085cbx

10. Einecs 257-456-0

11. 3-methyl-2-oxobuttersaeure Calciumsalz

12. Calcium3-methyl-2-oxobutanoate

13. Schembl7647464

14. Dtxsid60199787

15. Act02996

16. Calcium Bis(3-methyl-2-oxobutyrate)

17. Mfcd00002580

18. Alpha-ketoisovaleric Acid Calcium Salt

19. Calcium Bis(3-methyl-2-oxobutanoate)

20. Akos015905595

21. Akos015965075

22. .alpha.-ketovaline Calcium Salt

23. Calcium .alpha.-ketoisovalerate

24. As-13158

25. Calcium 3-methyl-2-oxidanylidene-butanoate

26. Db-052033

27. Cs-0205398

28. Ft-0640031

29. K0021

30. E78993

31. (rs)-3-methyl-2-oxobutyric Acid Calcium

32. .alpha.-ketoisovaleric Acid Calcium Salt

33. A828803

34. W-105864

35. Q27231376

36. (rs)-3-methyl-2-oxobutyric Acid Calcium [who-dd]

37. Butanoic Acid, 3-methyl-2-oxo-, Calcium Salt (2:1)

2.4 Create Date
2006-03-21
3 Chemical and Physical Properties
Molecular Weight 270.29 g/mol
Molecular Formula C10H14CaO6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass270.0416290 g/mol
Monoisotopic Mass270.0416290 g/mol
Topological Polar Surface Area114 Ų
Heavy Atom Count17
Formal Charge0
Complexity109
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

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