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    Chemistry

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    Also known as: 143174-36-1, Sodium pivalate hydrate, Sodium;2,2-dimethylpropanoate;hydrate, Sodium trimethylacetate xhydrate, Mfcd00150782, Propanoic acid, 2,2-dimethyl-, sodium salt, hydrate
    Molecular Formula
    C5H11NaO3
    Molecular Weight
    142.13  g/mol
    InChI Key
    OXKVPNMBQUHJHF-UHFFFAOYSA-M
    CAS 143174-36-1
    1 2D Structure

    CAS 143174-36-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;2,2-dimethylpropanoate;hydrate
    2.1.2 InChI
    InChI=1S/C5H10O2.Na.H2O/c1-5(2,3)4(6)7;;/h1-3H3,(H,6,7);;1H2/q;+1;/p-1
    2.1.3 InChI Key
    OXKVPNMBQUHJHF-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CC(C)(C)C(=O)[O-].O.[Na+]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 143174-36-1

    2. Sodium Pivalate Hydrate

    3. Sodium;2,2-dimethylpropanoate;hydrate

    4. Sodium Trimethylacetate Xhydrate

    5. Mfcd00150782

    6. Propanoic Acid, 2,2-dimethyl-, Sodium Salt, Hydrate

    7. Schembl3751460

    8. Dtxsid20635414

    9. Sodium Trimethylacetate Hydrate, 99%

    10. Akos015903886

    11. As-81744

    12. Sy011635

    13. Db-042670

    14. Ft-0643355

    15. H10729

    16. Sodium 2,2-dimethylpropanoate--water (1/1/1)

    2.3 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 142.13 g/mol
    Molecular Formula C5H11NaO3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass142.06058849 g/mol
    Monoisotopic Mass142.06058849 g/mol
    Topological Polar Surface Area41.1 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity82.9
    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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