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    CAS-504-02-9

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 504-02-9, Cyclohexane-1,3-dione, Dihydroresorcinol, 1,3-cyclohexandione, Hydroresorcinol, Resorcinol, dihydro-
    Molecular Formula
    C6H8O2
    Molecular Weight
    112.13  g/mol
    InChI Key
    HJSLFCCWAKVHIW-UHFFFAOYSA-N
    FDA UNII
    6UK3D2BXJT
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    cyclohexane-1,3-dione
    2.1.2 InChI
    InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
    2.1.3 InChI Key
    HJSLFCCWAKVHIW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(=O)CC(=O)C1
    2.2 Other Identifiers
    2.2.1 UNII
    6UK3D2BXJT
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 504-02-9

    2. Cyclohexane-1,3-dione

    3. Dihydroresorcinol

    4. 1,3-cyclohexandione

    5. Hydroresorcinol

    6. Resorcinol, Dihydro-

    7. 1,3 Cyclohexanedione

    8. 1,3-cyclohexanone

    9. 1,3-benzenediol, Dihydro-

    10. Cyclohexane-1,3-quinone

    11. Mfcd00001585

    12. 6uk3d2bxjt

    13. Chebi:17766

    14. Nsc-57477

    15. 1,3-cyclohexane Dione

    16. Unii-6uk3d2bxjt

    17. Cyclohexan-1

    18. 1, Dihydro-

    19. 1,3-cyclohexandion

    20. Einecs 207-980-0

    21. Nsc 57477

    22. 1,3 Cyclohexandione

    23. 1,3-cylohexanedione

    24. 1.3-cyclohexanedione

    25. 3,5-cyclohexanedione

    26. Cyclohexane-1,3dione

    27. Cyclohexane1,3-dione

    28. 1,3-cyclohexane-dione

    29. Cyclohexan-1,3-dione

    30. Cyclohexane 1,3-dione

    31. Cyclohexane-1,3-dione; Dihydroresorcinol

    32. Cyclohexan- 1,3-dione

    33. Ai3-11062

    34. Cyclo-hexane-1,3-dione

    35. Wln: L6v Cvtj

    36. Ec 207-980-0

    37. Dsstox_cid_24433

    38. Dsstox_rid_80224

    39. Dsstox_gsid_44433

    40. Benzil-related Compound, 49

    41. 1,3-cyclohexanedione, 97%

    42. Dihydroresorcinol [mi]

    43. Schembl106541

    44. Chembl363919

    45. Dtxsid1044433

    46. 1,3-cyclohexanedione-[13c3]

    47. 1,3-cyclohexanedione-[13c6]

    48. Bdbm22770

    49. Cyclohexa-3,5-diene-1,3-diol

    50. Bcp24444

    51. Nsc57477

    52. Str00599

    53. Tox21_302158

    54. Stl145900

    55. Akos000119320

    56. Zinc100003028

    57. Ac-6960

    58. Bcp9000566

    59. Cs-w007466

    60. Pb42931

    61. Ncgc00255863-01

    62. Cas-504-02-9

    63. Sy004453

    64. Db-027323

    65. Am20070493

    66. Ft-0606599

    67. C01066

    68. A828104

    69. J-520150

    70. Q15401966

    71. F0001-1313

    72. 1,3-cyclohexanedione, Purum, For Fluorescence, >=97.0% (t)

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 112.13 g/mol
    Molecular Formula C6H8O2
    XLogP30
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass112.052429494 g/mol
    Monoisotopic Mass112.052429494 g/mol
    Topological Polar Surface Area34.1 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity113
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1