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    CAS 30414-53-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Methyl 3-oxopentanoate, 30414-53-0, Methyl propionylacetate, Pentanoic acid, 3-oxo-, methyl ester, 3-oxo-pentanoic acid methyl ester, Mfcd00011705
    Molecular Formula
    C6H10O3
    Molecular Weight
    130.14  g/mol
    InChI Key
    XJMIXEAZMCTAGH-UHFFFAOYSA-N
    FDA UNII
    Y9CQ6VT8U5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3-oxopentanoate
    2.1.2 InChI
    InChI=1S/C6H10O3/c1-3-5(7)4-6(8)9-2/h3-4H2,1-2H3
    2.1.3 InChI Key
    XJMIXEAZMCTAGH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(=O)CC(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    Y9CQ6VT8U5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Methyl 3-oxopentanoate

    2. 30414-53-0

    3. Methyl Propionylacetate

    4. Pentanoic Acid, 3-oxo-, Methyl Ester

    5. 3-oxo-pentanoic Acid Methyl Ester

    6. Mfcd00011705

    7. 3-oxovaleric Acid Methyl Ester

    8. Methyl 3-oxo-n-valerate

    9. Valeric Acid, 3-oxo-, Methyl Ester

    10. Methyl .beta.-ketovalerate

    11. Y9cq6vt8u5

    12. 3-oxopentanoic Acid Methyl Ester

    13. 3-keto-n-valeric Acid Methyl Ester

    14. Methyl 3-oxo-pentanoate

    15. Methyl3-oxovalerate

    16. Einecs 250-184-3

    17. Methyl-3-oxovalerate

    18. Methyl 3-ketovalerate

    19. Methyl 3-oxo-valerate

    20. Methyl-3-oxopentanoate

    21. Methyl 3-ketopentanoate

    22. Methyl-3-ketopentanoate

    23. Methyl-3-oxo-pentanoate

    24. 3-oxo-methyl Pentanoate

    25. 3-oxopentansauremethylester

    26. Unii-y9cq6vt8u5

    27. Ec 250-184-3

    28. Schembl4604

    29. 3-oxovaleric Acid Methylester

    30. 3-ketovaleric Acid Methyl Ester

    31. Xjmixeazmctagh-uhfffaoysa-

    32. Dtxsid40184499

    33. Propionylacetic Acid Methyl Ester

    34. 3-oxopentanoic Acid, Methyl Ester

    35. Zinc391839

    36. Act03020

    37. Amy21932

    38. Ac7866

    39. Stl185597

    40. Akos000120601

    41. Cs-w011110

    42. Gs-3030

    43. Sy007180

    44. Db-017471

    45. Ft-0615941

    46. K0035

    47. A820360

    48. W-106944

    49. F0001-0934

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 130.14 g/mol
    Molecular Formula C6H10O3
    XLogP30.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass130.062994177 g/mol
    Monoisotopic Mass130.062994177 g/mol
    Topological Polar Surface Area43.4 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity118
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1