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    CAS 823-36-9

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 823-36-9, 2-ethylcyclopentane-1,3-dione, 1,3-cyclopentanedione, 2-ethyl-, Mfcd00044191, 91a82te3os, Einecs 212-512-3
    Molecular Formula
    C7H10O2
    Molecular Weight
    126.15  g/mol
    InChI Key
    YDFBIBUYOUFJMR-UHFFFAOYSA-N
    FDA UNII
    91A82TE3OS
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-ethylcyclopentane-1,3-dione
    2.1.2 InChI
    InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3
    2.1.3 InChI Key
    YDFBIBUYOUFJMR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC1C(=O)CCC1=O
    2.2 Other Identifiers
    2.2.1 UNII
    91A82TE3OS
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 823-36-9

    2. 2-ethylcyclopentane-1,3-dione

    3. 1,3-cyclopentanedione, 2-ethyl-

    4. Mfcd00044191

    5. 91a82te3os

    6. Einecs 212-512-3

    7. Unii-91a82te3os

    8. Ethylcycle-d

    9. Ec 212-512-3

    10. Schembl4501903

    11. 2-ethyl-cyclopentan-1,3-dione

    12. 2-ethyl-cyclopentane-1,3-dione

    13. Dtxsid60231671

    14. Zinc1845656

    15. Akos006229571

    16. As-13042

    17. Sy042427

    18. Db-021033

    19. E0507

    20. Ft-0612227

    21. 823e369

    22. W-104182

    23. Q27271392

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 126.15 g/mol
    Molecular Formula C7H10O2
    XLogP30.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass126.068079557 g/mol
    Monoisotopic Mass126.068079557 g/mol
    Topological Polar Surface Area34.1 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity133
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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