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    CAS 1193-55-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1193-55-1, 2-methyl-1,3-cyclohexanedione, 1,3-cyclohexanedione, 2-methyl-, 1,3-dimethylcycloadipic ketone, Mfcd00001587, 1-methyl-2,6-cyclohexanedione
    Molecular Formula
    C7H10O2
    Molecular Weight
    126.15  g/mol
    InChI Key
    VSGJHHIAMHUZKF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methylcyclohexane-1,3-dione
    2.1.2 InChI
    InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
    2.1.3 InChI Key
    VSGJHHIAMHUZKF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1C(=O)CCCC1=O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 2-mchd

    2. 2-methyl-1,3-cyclohexanedione

    2.2.2 Depositor-Supplied Synonyms

    1. 1193-55-1

    2. 2-methyl-1,3-cyclohexanedione

    3. 1,3-cyclohexanedione, 2-methyl-

    4. 1,3-dimethylcycloadipic Ketone

    5. Mfcd00001587

    6. 1-methyl-2,6-cyclohexanedione

    7. 2-methyl-1,3-cyclohexandione

    8. Ghl.pd_mitscher_leg0.98

    9. 2-methyl-cyclohexane-1,3-dione

    10. Einecs 214-773-9

    11. 2-methylcyclohexan-1,3-dione

    12. Benzil-related Compound, 51

    13. Schembl677600

    14. Chembl191688

    15. 2-methyl Cyclohexane-1,3-dione

    16. Bdbm22772

    17. Dtxsid90152406

    18. Act02928

    19. Amy18839

    20. Nsc54460

    21. Nsc 54460

    22. Nsc-54460

    23. Akos005256698

    24. Zinc100001009

    25. 2-methyl-1,3-cyclohexanedione, 97%

    26. Cs-w019564

    27. Ds-14522

    28. Sy036390

    29. Db-021315

    30. Ft-0613033

    31. M1133

    32. F19547

    33. A804263

    34. W-108516

    35. Q63395476

    36. 70v

    2.3 Create Date
    2005-03-26
    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 Count0
    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