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2D Structure
Also known as: 66872-75-1, Calcium 3-methyl-2-oxovalerate, 3-methyl-2-oxovaleric acid calcium salt, Calcium dl-3-methyl-2-oxovalerate, Calcium;3-methyl-2-oxopentanoate, Calcium 3-methyl-2-oxovalerate hydrate
Molecular Formula
C12H18CaO6
Molecular Weight
298.35  g/mol
InChI Key
PTFSVYLXDCGPFY-UHFFFAOYSA-L
FDA UNII
V3JCR2C58B

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
calcium;3-methyl-2-oxopentanoate
2.1.2 InChI
InChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2
2.1.3 InChI Key
PTFSVYLXDCGPFY-UHFFFAOYSA-L
2.2 Other Identifiers
2.2.1 UNII
V3JCR2C58B
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 66872-75-1

2. Calcium 3-methyl-2-oxovalerate

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

4. Calcium Dl-3-methyl-2-oxovalerate

5. Calcium;3-methyl-2-oxopentanoate

6. Calcium 3-methyl-2-oxovalerate Hydrate

7. V3jcr2c58b

8. Unii-v3jcr2c58b

9. Einecs 266-505-5

10. Calcium (1)-3-methyl-2-oxovalerate

11. 66872-75-1(anhydrous)

12. Calcium3-methyl-2-oxopentanoate

13. Schembl11584832

14. Dtxsid70985496

15. Ptfsvylxdcgpfy-uhfffaoysa-l

16. Bcp13101

17. Rca87275

18. Akos015915511

19. Sb48205

20. As-13157

21. Fc166420

22. Calcium 3-methyl-2-oxidanylidene-pentanoate

23. Db-023007

24. Calcium 3-methyl-2-oxovalerate, Dl-

25. Cs-0208673

26. K0022

27. Calcium Bis(3-methyl-2-oxopentanoate)

28. H10988

29. A835573

30. (rs)-3 Methyl-2-oxovalerianic Acid Calcium

31. Q27291496

32. (rs)-3 Methyl-2-oxovalerianic Acid Calcium [who-dd]

33. Pentanoic Acid, 3-methyl-2-oxo-, Calcium Salt (2:1)

34. Pentanoic Acid, 3-methyl-2-oxo-, Calcium Salt, (+/-)-

2.4 Create Date
2006-03-21
3 Chemical and Physical Properties
Molecular Weight 298.35 g/mol
Molecular Formula C12H18CaO6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area114
Heavy Atom Count19
Formal Charge0
Complexity123
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3