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    CAS-3938-95-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ethyl trimethylacetate, 3938-95-2, Ethyl 2,2-dimethylpropanoate, Ethylpivalate, Propanoic acid, 2,2-dimethyl-, ethyl ester, Ethyl 2,2-dimethylpropionate
    Molecular Formula
    C7H14O2
    Molecular Weight
    130.18  g/mol
    InChI Key
    HHEIMYAXCOIQCJ-UHFFFAOYSA-N
    FDA UNII
    738S62LZWY
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2,2-dimethylpropanoate
    2.1.2 InChI
    InChI=1S/C7H14O2/c1-5-9-6(8)7(2,3)4/h5H2,1-4H3
    2.1.3 InChI Key
    HHEIMYAXCOIQCJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(C)(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    738S62LZWY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ethyl Trimethylacetate

    2. 3938-95-2

    3. Ethyl 2,2-dimethylpropanoate

    4. Ethylpivalate

    5. Propanoic Acid, 2,2-dimethyl-, Ethyl Ester

    6. Ethyl 2,2-dimethylpropionate

    7. Pivalic Acid, Ethyl Ester

    8. Trimethylacetic Acid, Ethyl Ester

    9. Ethyltrimethylacetate

    10. Nsc 17494

    11. 2,2-dimethyl-propionic Acid Ethyl Ester

    12. 738s62lzwy

    13. Nsc-17494

    14. 2,2-dimethylpropanoic Acid Ethyl Ester

    15. Unii-738s62lzwy

    16. Ethyl Pivaloate

    17. Pivalic Acid Ethyl Ester

    18. Ethyl Neopentanoate

    19. Einecs 223-520-1

    20. Dsstox_cid_29150

    21. Dsstox_rid_83369

    22. Dsstox_gsid_49294

    23. Ethyl Trimethylacetate, 99%

    24. Chembl31767

    25. Schembl126096

    26. Dtxsid4049294

    27. Zinc391895

    28. Nsc17494

    29. Tox21_202831

    30. Mfcd00009129

    31. Akos009159503

    32. Pivalic Acid Ethyl Ester [mi]

    33. 2,2-dimethylpropionic Acid, Ethyl Ester

    34. Ncgc00260377-01

    35. Propanoic Acid,2-dimethyl-, Ethyl Ester

    36. Cas-3938-95-2

    37. Db-049407

    38. Cs-0128841

    39. Ft-0635067

    40. E75826

    41. A824536

    42. Q27266156

    43. 2,2-dimethyl-propanoic Acid Ethyl Ester (pivalic Acid Ethyl Ester)

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 130.18 g/mol
    Molecular Formula C7H14O2
    XLogP31.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass130.099379685 g/mol
    Monoisotopic Mass130.099379685 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity100
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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