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    CAS 97-62-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 97-62-1, Ethyl 2-methylpropanoate, Isobutyric acid ethyl ester, Ethylisobutyrate, Ethyl isobutanoate, Propanoic acid, 2-methyl-, ethyl ester
    Molecular Formula
    C6H12O2
    Molecular Weight
    116.16  g/mol
    InChI Key
    WDAXFOBOLVPGLV-UHFFFAOYSA-N
    FDA UNII
    9A9661LN4H
    ethyl isobutyrate is a natural product found in Streptomyces, Humulus lupulus, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
    2.1.3 InChI Key
    WDAXFOBOLVPGLV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    9A9661LN4H
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ethyl 2-methylpropanoate

    2.3.2 Depositor-Supplied Synonyms

    1. 97-62-1

    2. Ethyl 2-methylpropanoate

    3. Isobutyric Acid Ethyl Ester

    4. Ethylisobutyrate

    5. Ethyl Isobutanoate

    6. Propanoic Acid, 2-methyl-, Ethyl Ester

    7. Ethyl 2,2-dimethylacetate

    8. Isobutyric Acid, Ethyl Ester

    9. Ethyl 2-methylpropionate

    10. Fema No. 2428

    11. Propionic Acid, 2-methyl-, Ethyl Ester

    12. Ethyl Iso-butyrate

    13. Nsc 97194

    14. Ethyl 2-methyl-propionyl

    15. Chebi:87303

    16. 9a9661ln4h

    17. 2-methyl-propanoic Acid Ethyl Ester

    18. Nsc-97194

    19. Ethyl Ester Of 2-methyl-propanoic Acid

    20. We(2:0/3:0(2me))

    21. Ethyl Isobutyrate (natural)

    22. Einecs 202-595-4

    23. Un2385

    24. Brn 0773846

    25. Unii-9a9661ln4h

    26. Ai3-06121

    27. 2-methylpropanoic Acid Ethyl Ester

    28. 2-methyl-propionic Acid Ethyl Ester

    29. Ethylmethylpropanoate

    30. Ethyl Methylpropanoate

    31. Isobutyric Acid Ethyl

    32. Nat.ethyl Isobutyrate

    33. Ethyl-2-methylproanoate

    34. Ethyl Isobutyrate, 99%

    35. Isobutanoic Acid Ethyl Ester

    36. Schembl80284

    37. Ethyl Isobutyrate [mi]

    38. Chembl295870

    39. Ethyl 2-methylpropanoate, 9ci

    40. Wln: 2ovy1&1

    41. Ethyl Isobutyrate [fcc]

    42. Natural Ethyl Isobutyrate

    43. Dtxsid7047728

    44. Ethyl Isobutyrate [fhfi]

    45. Fema 2428

    46. Zinc391109

    47. 2-methylpropanoic Acid, Ethyl Ester

    48. Nsc97194

    49. Iso Butyric Acid Ethyl Ester

    50. Lmfa07010503

    51. Mfcd00009165

    52. Ethyl Isobutyrate, Analytical Standard

    53. Akos008948132

    54. Un 2385

    55. Ethyl Isobutyrate, >=98%, Fcc, Fg

    56. Bs-24579

    57. Ft-0625782

    58. I0105

    59. Ethyl Isobutyrate, Natural, >=98%, Fcc, Fg

    60. Ethyl Isobutyrate [un2385] [flammable Liquid]

    61. Q-201085

    62. Q27159510

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 116.16 g/mol
    Molecular Formula C6H12O2
    XLogP31.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass116.083729621 g/mol
    Monoisotopic Mass116.083729621 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity76.6
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1