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    Technical details about CAS 2960-66-9, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 2960-66-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 2960-66-9, (e)-ethyl 4-oxobut-2-enoate, Ethyl (e)-4-oxobut-2-enoate, Ethyl 4-oxobut-2-enoate, 2-butenoic acid, 4-oxo-, ethyl ester, (2e)-, (e)-4-oxo-but-2-enoic acid ethyl ester
    Molecular Formula
    C6H8O3
    Molecular Weight
    128.13  g/mol
    InChI Key
    SDGAEBKMHIPSAC-ONEGZZNKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (E)-4-oxobut-2-enoate
    2.1.2 InChI
    InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+
    2.1.3 InChI Key
    SDGAEBKMHIPSAC-ONEGZZNKSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C=CC=O
    2.1.5 Isomeric SMILES
    CCOC(=O)/C=C/C=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2960-66-9

    2. (e)-ethyl 4-oxobut-2-enoate

    3. Ethyl (e)-4-oxobut-2-enoate

    4. Ethyl 4-oxobut-2-enoate

    5. 2-butenoic Acid, 4-oxo-, Ethyl Ester, (2e)-

    6. (e)-4-oxo-but-2-enoic Acid Ethyl Ester

    7. Mfcd00236170

    8. Ethyl Trans-4-oxo-2-butenoate, 96%

    9. Ethyl 3-formylacrylate

    10. Ethyl-(e)-4-oxobutenoate

    11. (e)-ethyl 3-formylacrylate

    12. (e)-ethyl4-oxobut-2-enoate

    13. Ethyl (e)-4-oxo-2-butenoate

    14. Ethyl-4-oxo-trans-2-butenoate

    15. Fumaraldehydic Acid Ethyl Ester

    16. Schembl1138071

    17. Schembl1138075

    18. Ethyl (2e)-4-oxo-2-butenoate

    19. Ethyl (2e)-4-oxobut-2-enoate

    20. Dtxsid501309387

    21. Amy39019

    22. Bcp16342

    23. Zinc2560108

    24. 4-oxo-2-butenoic Acid Ethyl Ester

    25. Akos015950671

    26. Cs-w020184

    27. (e)-4-oxo-2-butenoic Acid Ethyl Ester

    28. As-33222

    29. Ls-13139

    30. (2e)-4-oxo-2-butenoic Acid Ethyl Ester

    31. A854714

    32. J-017579

    33. F0001-0915

    2.3 Create Date
    2006-07-29
    3 Chemical and Physical Properties
    Molecular Weight 128.13 g/mol
    Molecular Formula C6H8O3
    XLogP30.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass128.047344113 g/mol
    Monoisotopic Mass128.047344113 g/mol
    Topological Polar Surface Area43.4 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity126
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1