Alpha-Ketovaline Calcium

Synopsis, 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

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 Formula	C₁₀H₁₄CaO₆
Molecular Weight	270.29 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	270.0416290 g/mol
Monoisotopic Mass	270.0416290 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	109
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