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    CAS 638-10-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 638-10-8, Ethyl 3-methylbut-2-enoate, Ethyl 3-methylcrotonate, Ethyl 3-methyl-2-butenoate, Ethyl senecioate, 2-butenoic acid, 3-methyl-, ethyl ester
    Molecular Formula
    C7H12O2
    Molecular Weight
    128.17  g/mol
    InChI Key
    UTXVCHVLDOLVPC-UHFFFAOYSA-N
    FDA UNII
    2Z69LO3855
    ethyl 3-methylcrotonate is a natural product found in Vaccinium angustifolium with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-methylbut-2-enoate
    2.1.2 InChI
    InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3
    2.1.3 InChI Key
    UTXVCHVLDOLVPC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C=C(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    2Z69LO3855
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,3-dimethylacrylic Acid Ethyl Ester

    2.3.2 Depositor-Supplied Synonyms

    1. 638-10-8

    2. Ethyl 3-methylbut-2-enoate

    3. Ethyl 3-methylcrotonate

    4. Ethyl 3-methyl-2-butenoate

    5. Ethyl Senecioate

    6. 2-butenoic Acid, 3-methyl-, Ethyl Ester

    7. Ethyl Isobutenoate

    8. 3,3-dimethylacrylic Acid Ethyl Ester

    9. Ethyl Isopropylideneacetate

    10. Ethyl-beta,beta-dimethyl Acrylate

    11. Ethyl Dimethylacrylate

    12. Crotonic Acid, 3-methyl-, Ethyl Ester

    13. Nsc 61853

    14. Nsc 99208

    15. 3-methyl-2-butenoic Acid Ethyl Ester

    16. Ethyl .beta.,.beta.-dimethylacrylate

    17. Nsc-61853

    18. Nsc-99208

    19. 2z69lo3855

    20. 3-methyl-but-2-enoic Acid Ethyl Ester

    21. Ethyl Beta-methylcrotonate

    22. Ethyl Isopropylidene Acetate

    23. Ethyl Beta,beta-dimethylacrylate

    24. Einecs 211-319-1

    25. Brn 1744854

    26. Ai3-32913

    27. Unii-2z69lo3855

    28. Ethyl3-methylbut-2-enoate

    29. Nciopen2_002201

    30. Ethyl .beta.-methylcrotonate

    31. 4-02-00-01556 (beilstein Handbook Reference)

    32. Schembl101514

    33. Dimethylacrylic Acid Ethyl Ester

    34. Dtxsid0060931

    35. Utxvchvldolvpc-uhfffaoysa-

    36. 3-methylcrotonic Acid Ethyl Ester

    37. Zinc406966

    38. Ethyl 3,3-dimethylacrylate, 98%

    39. Senecioic Acid, Ethyl Ester

    40. Nsc61853

    41. Nsc99208

    42. Mfcd00009187

    43. Akos015841067

    44. 3-methyl-2-butenoic Acid, Ethyl Ester

    45. As-18468

    46. Cs-0015966

    47. Ft-0626359

    48. Ft-0668321

    49. M1441

    50. O11780

    51. A834532

    52. W-104872

    53. Q27255837

    54. F8884-7003

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 128.17 g/mol
    Molecular Formula C7H12O2
    XLogP31.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass128.083729621 g/mol
    Monoisotopic Mass128.083729621 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity121
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1