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    Calcium 3-Methyl-2-oxobutyrate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 268Xls

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    2D Structure
    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

    2D Structure

    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 Weight 270.29 g/mol
    Molecular Formula C10H14CaO6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass270.0416290 g/mol
    Monoisotopic Mass270.0416290 g/mol
    Topological Polar Surface Area114 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity109
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3