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Chemistry

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Also known as: 135236-72-5, Calcium 3-hydroxy-3-methylbutanoate, Calcium 3-hydroxy-3-methyl-butyrate, Calcium 3-hydroxy-3-methylbutyrate, Butanoic acid, 3-hydroxy-3-methyl-, calcium salt (2:1), Calcium;3-hydroxy-3-methylbutanoate
Molecular Formula
C10H18CaO6
Molecular Weight
274.32  g/mol
InChI Key
WLJUMPWVUPNXMF-UHFFFAOYSA-L
FDA UNII
2X2EF40O4Q

Calcium 3-Hydroxy-3-Methyl-Butyrate
1 2D Structure

Calcium 3-Hydroxy-3-Methyl-Butyrate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
calcium;3-hydroxy-3-methylbutanoate
2.1.2 InChI
InChI=1S/2C5H10O3.Ca/c2*1-5(2,8)3-4(6)7;/h2*8H,3H2,1-2H3,(H,6,7);/q;;+2/p-2
2.1.3 InChI Key
WLJUMPWVUPNXMF-UHFFFAOYSA-L
2.1.4 Canonical SMILES
CC(C)(CC(=O)[O-])O.CC(C)(CC(=O)[O-])O.[Ca+2]
2.2 Other Identifiers
2.2.1 UNII
2X2EF40O4Q
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 135236-72-5

2. Calcium 3-hydroxy-3-methylbutanoate

3. Calcium 3-hydroxy-3-methyl-butyrate

4. Calcium 3-hydroxy-3-methylbutyrate

5. Butanoic Acid, 3-hydroxy-3-methyl-, Calcium Salt (2:1)

6. Calcium;3-hydroxy-3-methylbutanoate

7. 2x2ef40o4q

8. Calcium Beta-hydroxy Beta-methylbutyrate [who-dd]

9. Calcium 3-hydroxy-3-methylbutyrate Hydrate

10. 3-hydroxy-3-methylbutyric Acid Calcium Salt Monohydrate

11. Calcium 3-hydroxy-3-methylbutyrate Monohydrate

12. Unii-2x2ef40o4q

13. Ca-hmb

14. Calcium Beta-hydroxy-beta-methylbutyric Acid

15. 3-hydroxy-3-methylbutyric Acid Calcium Salt

16. Schembl723160

17. Calcium -hydroxy--methylbutyrate

18. Calcium 3-hydroxy-3-methylbutano

19. Dtxsid00432004

20. Amy39074

21. Mfcd01321171

22. 3-hydroxyisovaleric Acid Calcium Salt

23. Akos015895287

24. Akos015963380

25. Ac-20085

26. As-17700

27. Db-017690

28. Cs-0187335

29. Ft-0643232

30. H0917

31. E78203

32. A806905

33. Calcium .beta.-hydroxy-.beta.-methylbutyrate

34. Q27255731

35. Calcium 3-hydroxy-3-methyl-butanoate;calcium Beta-hydroxy-beta-methylbutyric Acid

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 274.32 g/mol
Molecular Formula C10H18CaO6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass274.0729291 g/mol
Monoisotopic Mass274.0729291 g/mol
Topological Polar Surface Area121 Ų
Heavy Atom Count17
Formal Charge0
Complexity90.3
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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