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    Chemistry

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    Also known as: 4502-00-5, Sodium 4-methyl-2-oxopentanoate, Sodium ketoisocaproate, Sodium alpha-ketoisocaproate, 4-methyl-2-oxopentanoic acid sodium salt, Sodium;4-methyl-2-oxopentanoate
    Molecular Formula
    C6H9NaO3
    Molecular Weight
    152.12  g/mol
    InChI Key
    IXFAZKRLPPMQEO-UHFFFAOYSA-M
    FDA UNII
    815X976CPY
    Ketoleucine
    1 2D Structure

    Ketoleucine

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;4-methyl-2-oxopentanoate
    2.1.2 InChI
    InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
    2.1.3 InChI Key
    IXFAZKRLPPMQEO-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CC(C)CC(=O)C(=O)[O-].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    815X976CPY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 4502-00-5

    2. Sodium 4-methyl-2-oxopentanoate

    3. Sodium Ketoisocaproate

    4. Sodium Alpha-ketoisocaproate

    5. 4-methyl-2-oxopentanoic Acid Sodium Salt

    6. Sodium;4-methyl-2-oxopentanoate

    7. 4-methyl-2-oxovaleric Acid Sodium Salt

    8. 815x976cpy

    9. Ketoleucine Sodium Salt

    10. 2-ketoisocaproic Acid Sodium Salt

    11. Smr000875302

    12. Sodium 2-ketoisocaproate

    13. Unii-815x976cpy

    14. Ketoleucine Sodium

    15. Einecs 224-816-3

    16. Pentanoic Acid, 4-methyl-2-oxo-, Sodium Salt

    17. Mls001333649

    18. Mls001333650

    19. Sodium4-methyl-2-oxopentanoate

    20. Schembl1532427

    21. Chembl2142054

    22. Dtxsid70196363

    23. 4-methyl-2-oxo-pentanoate Sodium

    24. Hms2233d10

    25. Hms3372l01

    26. 2-ketoisocaproic Acid, Sodium Salt

    27. Mfcd00064193

    28. Akos015905337

    29. Akos024462567

    30. Cs-w018103

    31. S10401

    32. As-15036

    33. 2-oxo-4-methyl Pentanoic Acid Sodium Salt

    34. Sodium 4-methyl-2-oxidanylidene-pentanoate

    35. Ft-0635329

    36. A826704

    37. W-106166

    38. Q27269215

    39. Pentanoic Acid, 4-methyl-2-oxo-, Sodium Salt (1:1)

    2.4 Create Date
    2005-09-13
    3 Chemical and Physical Properties
    Molecular Weight 152.12 g/mol
    Molecular Formula C6H9NaO3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass152.04493843 g/mol
    Monoisotopic Mass152.04493843 g/mol
    Topological Polar Surface Area57.2 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity131
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    API Reference Price

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    11-May-2021
    22-Feb-2024
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