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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

Calcium 3-methyl-2-Oxovalerate

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 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	123
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3