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    CAS 25231-38-3

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 628-51-3, Acetyloxymethyl acetate, Acetic acid, methylene ester, (acetyloxy)methyl acetate, Diacetoxymethane, Methyl diacetate
    Molecular Formula
    C5H8O4
    Molecular Weight
    132.11  g/mol
    InChI Key
    BPGDAMSIGCZZLK-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    acetyloxymethyl acetate
    2.1.2 InChI
    InChI=1S/C5H8O4/c1-4(6)8-3-9-5(2)7/h3H2,1-2H3
    2.1.3 InChI Key
    BPGDAMSIGCZZLK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCOC(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 628-51-3

    2. Acetyloxymethyl Acetate

    3. Acetic Acid, Methylene Ester

    4. (acetyloxy)methyl Acetate

    5. Diacetoxymethane

    6. Methyl Diacetate

    7. Diacetoxy-methane

    8. Methylene Diacetate, 99

    9. Nsc 57545

    10. Brn 1758973

    11. Methylendiacetat

    12. Ai3-61419

    13. Methylene Bis-acetate

    14. Wln: 1vo1ov1

    15. Methylenediacetate,99

    16. 4-02-00-00280 (beilstein Handbook Reference)

    17. Schembl322669

    18. Dtxsid20865198

    19. Zinc409289

    20. Nsc57545

    21. Mfcd00010751

    22. Nsc-57545

    23. Akos015901123

    24. Cs-w004911

    25. Ds-2763

    26. Ft-0698100

    27. Ft-0698591

    28. A24536

    29. C16112

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 132.11 g/mol
    Molecular Formula C5H8O4
    XLogP30.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass132.04225873 g/mol
    Monoisotopic Mass132.04225873 g/mol
    Topological Polar Surface Area52.6 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity104
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1