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    Technical details about Sodium Octanoate-1-13C, learn more about the structure, uses, toxicity, action, side effects and more

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    Sodium Octanoate-1-13C

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    2D Structure
    1. Also known as: 201612-61-5, Sodium;(113c)octanoate, Sodium caprylate, 1-c-13, Sodium octanoate c-13, 1-, Sodium octanoate-1-(sup 13)c, Sodium octanoate c-13
    Molecular Formula
    C8H15NaO2
    Molecular Weight
    167.19  g/mol
    InChI Key
    BYKRNSHANADUFY-IYWRZBIASA-M
    FDA UNII
    K216HQ0FFU
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;(113C)octanoate
    2.1.2 InChI
    InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1/i8+1;
    2.1.3 InChI Key
    BYKRNSHANADUFY-IYWRZBIASA-M
    2.1.4 Canonical SMILES
    CCCCCCCC(=O)[O-].[Na+]
    2.1.5 Isomeric SMILES
    CCCCCCC[13C](=O)[O-].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    K216HQ0FFU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 201612-61-5

    2. Sodium;(113c)octanoate

    3. Sodium Caprylate, 1-c-13

    4. Sodium Octanoate C-13, 1-

    5. Sodium Octanoate-1-(sup 13)c

    6. Sodium Octanoate C-13

    7. Octanoate-13c (sodium)

    8. K216hq0ffu

    9. Unii-k216hq0ffu

    10. Sodium Caprylate-1-13c

    11. Schembl1332721

    12. Bia61261

    13. Hy-w015339s

    14. Mfcd00084072

    15. Cs-0375785

    16. J-013079

    17. Q27281840

    2.4 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 167.19 g/mol
    Molecular Formula C8H15NaO2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count6
    Exact Mass167.10032883 g/mol
    Monoisotopic Mass167.10032883 g/mol
    Topological Polar Surface Area40.1 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity94.1
    Isotope Atom Count1
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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