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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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