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    CAS 24085-06-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 24085-06-1, (5-acetyl-2-acetyloxyphenyl)methyl acetate, 3-acetoxymethyl-4-acetoxyacetophenone, 4-acetoxy-3-acetoxymethylacetophenone, 4-acetoxy-3-(acetoxymethyl)acetophenone, 3-acetoxymethyl-4-acetoxyacetophenon
    Molecular Formula
    C13H14O5
    Molecular Weight
    250.25  g/mol
    InChI Key
    FMKMEWWKBLDKST-UHFFFAOYSA-N
    FDA UNII
    D9G7LF8YT8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (5-acetyl-2-acetyloxyphenyl)methyl acetate
    2.1.2 InChI
    InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3
    2.1.3 InChI Key
    FMKMEWWKBLDKST-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC(=C(C=C1)OC(=O)C)COC(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    D9G7LF8YT8
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-acetoxy-3-acetoxymethylacetophenone

    2. Aamap

    2.3.2 Depositor-Supplied Synonyms

    1. 24085-06-1

    2. (5-acetyl-2-acetyloxyphenyl)methyl Acetate

    3. 3-acetoxymethyl-4-acetoxyacetophenone

    4. 4-acetoxy-3-acetoxymethylacetophenone

    5. 4-acetoxy-3-(acetoxymethyl)acetophenone

    6. 3-acetoxymethyl-4-acetoxyacetophenon

    7. D9g7lf8yt8

    8. Ethanone, 1-(4-(acetyloxy)-3-((acetyloxy)methyl)phenyl)-

    9. Ccris 3460

    10. 4'-hydroxy-3'-(hydroxymethyl)acetophenone Diacetate

    11. 4-acetoxy-3-acetoxy-methyl-acetophenone

    12. Brn 1985983

    13. Acetic Acid, 2-acetoxy-5-acetylphenyl Ester

    14. 1-(4-(acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone

    15. Acetophenone, 4'-hydroxy-3'-(hydroxymethyl)-, Diacetate

    16. Unii-d9g7lf8yt8

    17. Ec 607-317-9

    18. Dtxsid8075207

    19. Schembl11110793

    20. 2-acetoxy-5-acetylbenzyl Acetate

    21. Zinc248662

    22. Stk831901

    23. 5-acetyl-2-(acetyloxy)benzyl Acetate

    24. Akos000523359

    25. 3'-acetoxymethyl-4'-acetoxyacetophenone

    26. 4-acetyl-2-(acetoxymethyl)phenol Acetate

    27. Db-092928

    28. Acetic Acid 2-acetoxy-5-acetyl-benzyl Ester

    29. Cs-0333506

    30. Ft-0661098

    31. Ab00087784-01

    32. 4-acetoxy-3-((acetoxy)methyl)acetophenone

    33. Sr-01000945250

    34. Sr-01000945250-1

    35. Brd-k65633724-001-01-8

    2.4 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 250.25 g/mol
    Molecular Formula C13H14O5
    XLogP31
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass250.08412354 g/mol
    Monoisotopic Mass250.08412354 g/mol
    Topological Polar Surface Area69.7 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity336
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1