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    CAS 881-68-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Vanillin acetate, 881-68-5, Acetylvanillin, 4-acetoxy-3-methoxybenzaldehyde, Acetovanillin, Vanillin, acetate
    Molecular Formula
    C10H10O4
    Molecular Weight
    194.18  g/mol
    InChI Key
    PZSJOBKRSVRODF-UHFFFAOYSA-N
    FDA UNII
    873YNA60FY
    Vanillyl acetate is a metabolite found in or produced by Saccharomyces cerevisiae.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-formyl-2-methoxyphenyl) acetate
    2.1.2 InChI
    InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
    2.1.3 InChI Key
    PZSJOBKRSVRODF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1=C(C=C(C=C1)C=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    873YNA60FY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Vanillin Acetate

    2. 881-68-5

    3. Acetylvanillin

    4. 4-acetoxy-3-methoxybenzaldehyde

    5. Acetovanillin

    6. Vanillin, Acetate

    7. 4-o-acetylvanillin

    8. O-acetylvanillin

    9. Benzaldehyde, 4-(acetyloxy)-3-methoxy-

    10. 3-methoxy-4-acetoxybenzaldehyde

    11. (4-formyl-2-methoxyphenyl) Acetate

    12. 4-formyl-2-methoxyphenol Acetate

    13. 4-(acetyloxy)-3-methoxybenzaldehyde

    14. Fema No. 3108

    15. Nsc 8499

    16. Nsc 25863

    17. 873yna60fy

    18. Chembl5201508

    19. Benzaldehyde, 4-acetoxy-3-methoxy

    20. Nsc-8499

    21. Mfcd00003362

    22. Nsc-25863

    23. Vanillinacetate

    24. Unii-873yna60fy

    25. Einecs 212-920-1

    26. Vanillin Acetate, 98%

    27. 4-acetoxy-m-anisaldehyde

    28. Methoxybenzaldehyde,

    29. Bmse010102

    30. Schembl81717

    31. Vanillin Acetate [fhfi]

    32. Dtxsid4061256

    33. Chebi:86956

    34. Fema 3108

    35. Nsc8499

    36. Vanillin Acetate, >=98%, Fg

    37. 4-formyl-2-methoxy Phenyl Acetate

    38. Nsc25863

    39. Str04948

    40. Ac8433

    41. Bbl013704

    42. Bdbm50600404

    43. S3976

    44. Stk397377

    45. Akos000120693

    46. Ccg-266532

    47. Cs-w010664

    48. Hy-w009948

    49. Amy202100130

    50. Sy017005

    51. Db-031946

    52. Acetic Acid 4-formyl-2-methoxy-phenyl Ester

    53. Ns00022863

    54. V0104

    55. En300-18411

    56. W-100415

    57. Q27159292

    58. Z57887888

    59. 4736-37-2

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 194.18 g/mol
    Molecular Formula C10H10O4
    XLogP30.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area52.6
    Heavy Atom Count14
    Formal Charge0
    Complexity214
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1