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    Dehydroacetic Acid

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    MARKET PLACE

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    $ API Ref.Price (USD/KG) : 4Xls

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    2D Structure
    Also known as: 520-45-6, 3-acetyl-6-methyl-2h-pyran-2,4(3h)-dione, Methylacetopyronone, Biocide 470f, 2h-pyran-2,4(3h)-dione, 3-acetyl-6-methyl-, Acetic acid, dehydro-
    Molecular Formula
    C8H8O4
    Molecular Weight
    168.15  g/mol
    InChI Key
    PGRHXDWITVMQBC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-acetyl-6-methylpyran-2,4-dione
    2.1.2 InChI
    InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
    2.1.3 InChI Key
    PGRHXDWITVMQBC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=O)C(C(=O)O1)C(=O)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Dehydroacetic Acid Ion (1-)

    2. Dehydroacetic Acid, Potassium Ion (1-)

    3. Dehydroacetic Acid, Sodium Ion (1-)

    4. Dehydroacetic Acid, Sodium Monohydrate Ion (1-)

    5. Dehydroacetic Acid, Zinc Ion (1-)

    6. Dha-s

    7. Dhas

    8. Dihydroxyacetone Sulfate

    9. Sodium Dehydroacetate

    2.2.2 Depositor-Supplied Synonyms

    1. 520-45-6

    2. 3-acetyl-6-methyl-2h-pyran-2,4(3h)-dione

    3. Methylacetopyronone

    4. Biocide 470f

    5. 2h-pyran-2,4(3h)-dione, 3-acetyl-6-methyl-

    6. Acetic Acid, Dehydro-

    7. 3-acetyl-6-methyl-2,4-pyrandione

    8. 3-acetyl-6-methylpyran-2,4-dione

    9. 16807-48-0

    10. 3-acetyl-6-methyl-pyran-2,4-dione

    11. 3-acetyl-6-methylpyrandione-2,4

    12. Nsc-8770

    13. Mfcd00066709

    14. 2-acetyl-5-hydroxy-3-oxo-4-hexenoic Acid, .delta.-lactone

    15. Dehydroacetic Acid [iso]

    16. Dsstox_cid_14

    17. Dsstox_rid_75321

    18. Dsstox_gsid_20014

    19. Schembl17787

    20. 2-acetyl-5-hydroxy-3-oxo-4-hexenoic Acid Delta-lactone

    21. Dtxsid6020014

    22. Pgrhxdwitvmqbc-uhfffaoysa-

    23. Nsc8770

    24. Chebi:137426

    25. 4-hexenoic Acid, .delta.-lactone

    26. Hms3264k05

    27. Pharmakon1600-01301016

    28. Hy-b1211

    29. 2h-pyran-2, 3-acetyl-6-methyl-

    30. Tox21_302764

    31. Wln: T6ov Dv Chj Cv1 F1

    32. Bbl013155

    33. Nsc760135

    34. Stl163953

    35. Dehydroacetic Acid, >=98.0% (t)

    36. Akos000119576

    37. Akos016038058

    38. Ccg-213725

    39. Cs-4810

    40. Nsc-760135

    41. 3-acetyl-6-methyl-3h-pyran-2,4-dione

    42. Ncgc00256469-01

    43. 3-acetyl-6-methyl-2,4(3h)-pyrandione

    44. Ac-10441

    45. Cas-520-45-6

    46. Ds-15291

    47. Sy012826

    48. D0039

    49. Dehydroacetic Acid 100 Microg/ml In Ethanol

    50. Ft-0624496

    51. 3-acetyl-6-methyldihydropyrandione-2,4(3h)

    52. Dehydroacetic Acid 1000 Microg/ml In Methanol

    53. 3-acetyl-6-methyl-2,3-dihydropyran-2,4-dione

    54. Ab01510434_02

    55. Ah-034/32463001

    56. Sr-01000389026

    57. Dehydroacetic Acid 1000 Microg/ml In Ethyl Acetate

    58. Sr-01000389026-1

    59. 3-acetyl-6-methyl-3,4-dihydro-2h-pyran-2,4-dione

    60. Q63088091

    61. 3-acetyl-6-methyl-2h-pyran-2,4(3h)-dione, Enol Form

    62. 3-acetyl-6-methyl-2h-pyran-2,4(3h)-dione, Ion(1-)

    63. F0191-0260

    64. 4-hexenoic Acid, 2-acetyl-5-hydroxy-3-oxo-, .delta.-lactone

    65. Dehydroacetic Acid, United States Pharmacopeia (usp) Reference Standard

    66. Dehydroacetic Acid, Pharmaceutical Secondary Standard; Certified Reference Material

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 168.15 g/mol
    Molecular Formula C8H8O4
    XLogP30.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass168.04225873 g/mol
    Monoisotopic Mass168.04225873 g/mol
    Topological Polar Surface Area60.4 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity287
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    METABOLITES IN RABBIT ARE: TRIACETIC ACID LACTONE, A HYDROXY DHA & POSSIBLY THE SALT OF TRIACETIC ACID LACTONE 3-CARBOXYLIC ACID.

    Spencer, E. Y. Guide to the Chemicals Used in Crop Protection. 7th ed. Publication 1093. Research Institute, Agriculture Canada, Ottawa, Canada: Information Canada, 1982., p. 166

    ...NATURAL PRODUCT OF ADRENAL STEROID METABOLISM...

    Rossoff, I.S. Handbook of Veterinary Drugs. New York: Springer Publishing Company, 1974., p. 153