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    CAS 607-81-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 607-81-8, Diethyl 2-benzylmalonate, Diethyl 2-benzylpropanedioate, Benzylmalonic acid diethyl ester, Propanedioic acid, (phenylmethyl)-, diethyl ester, Malonic acid, benzyl-, diethyl ester
    Molecular Formula
    C14H18O4
    Molecular Weight
    250.29  g/mol
    InChI Key
    ICZLTZWATFXDLP-UHFFFAOYSA-N
    FDA UNII
    40Y0X0XN6P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    diethyl 2-benzylpropanedioate
    2.1.2 InChI
    InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
    2.1.3 InChI Key
    ICZLTZWATFXDLP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC
    2.2 Other Identifiers
    2.2.1 UNII
    40Y0X0XN6P
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 607-81-8

    2. Diethyl 2-benzylmalonate

    3. Diethyl 2-benzylpropanedioate

    4. Benzylmalonic Acid Diethyl Ester

    5. Propanedioic Acid, (phenylmethyl)-, Diethyl Ester

    6. Malonic Acid, Benzyl-, Diethyl Ester

    7. Malonic Acid, 2-benzyl-, Diethyl Ester

    8. Diethyl Benzyl Malonate

    9. Diethyl Benzylpropanedioate

    10. 40y0x0xn6p

    11. Propanedioic Acid, 2-(phenylmethyl)-, 1,3-diethyl Ester

    12. 2-benzylmalonic Acid Diethyl Ester

    13. Nsc-8720

    14. Nsc-41169

    15. Nsc631631

    16. Nsc-631631

    17. Nsc 8720

    18. Einecs 210-142-7

    19. Nsc 41169

    20. Unii-40y0x0xn6p

    21. Ai3-01359

    22. Diethyl (phenylmethyl)propanedioate

    23. Mfcd00009166

    24. Diethyl 2-benzylmalonate #

    25. Diethyl Benzylmalonate, 98%

    26. Schembl165382

    27. Dtxsid4022078

    28. Nsc8720

    29. 2-benzyl-malonic Acid Diethyl Ester

    30. Nsc41169

    31. Zinc1648200

    32. Stl264259

    33. Benzyl-propanedioic Acid Diethyl Ester

    34. Akos000120927

    35. Cs-w020389

    36. Ds-14643

    37. Am20040831

    38. B0423

    39. Ft-0622854

    40. 1,1-bis(ethoxycarbonyl)-2-phenylethane

    41. A24548

    42. O11719

    43. (phenylmethyl)propanedioic Acid Diethyl Ester

    44. Q-101294

    45. Q27258358

    46. F0001-1589

    47. (phenylmethyl)-propanedioicacidiethylester;diethyl 2-benzylmalonate

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 250.29 g/mol
    Molecular Formula C14H18O4
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass250.12050905 g/mol
    Monoisotopic Mass250.12050905 g/mol
    Topological Polar Surface Area52.6 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity251
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1