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    Technical details about Tox21_300360, learn more about the structure, uses, toxicity, action, side effects and more

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    Tox21_300360

    PRICE INFORMATION

    ANALYTICAL SOLUTION(s)

    PharmaCompass

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

    Temad- We think of world-class quality.

    2D Structure
    1. Also known as: Amyl acetate, 628-63-7, N-amyl acetate, N-pentyl acetate, Acetic acid, pentyl ester, Amyl acetic ester
    Molecular Formula
    C7H14O2
    Molecular Weight
    130.18  g/mol
    InChI Key
    PGMYKACGEOXYJE-UHFFFAOYSA-N
    FDA UNII
    92Q24NH7AS
    Pentyl 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
    pentyl acetate
    2.1.2 InChI
    InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
    2.1.3 InChI Key
    PGMYKACGEOXYJE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCOC(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    92Q24NH7AS
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Amyl Acetate

    2.3.2 Depositor-Supplied Synonyms

    1. Amyl Acetate

    2. 628-63-7

    3. N-amyl Acetate

    4. N-pentyl Acetate

    5. Acetic Acid, Pentyl Ester

    6. Amyl Acetic Ester

    7. 1-pentyl Acetate

    8. N-pentyl Ethanoate

    9. Birnenoel

    10. Pent-acetate

    11. Acetic Acid, Amyl Ester

    12. Amyl Acetic Ether

    13. Pent-acetate 28

    14. 1-pentanol Acetate

    15. Acetic Acid Pentyl Ester

    16. Amylazetat

    17. Octan Amylu

    18. Acetate D'amyle

    19. Primary Amyl Acetate

    20. Pentyl Ethanoate

    21. Amylester Kyseliny Octove

    22. Acetic Acid N-amyl Ester

    23. 1-acetoxypentane

    24. Nsc 7923

    25. 1-pentanol, Acetate

    26. Acetic Acid, N-pentyl Ester

    27. 92q24nh7as

    28. 828-63-7

    29. Chebi:87362

    30. Nsc-7923

    31. Dsstox_cid_7263

    32. Prim-amyl Acetate

    33. Dsstox_rid_78375

    34. Dsstox_gsid_27263

    35. Amylazetat [german]

    36. Holiday Pet Repellent

    37. Holiday Repellent Dust

    38. Octan Amylu [polish]

    39. Caswell No. 049a

    40. N-amyl Acetate, Normal

    41. Acetate D'amyle [french]

    42. Amyl Acetate, N-

    43. Cas-628-63-7

    44. Dymon Swh Wasp & Hornet Spray

    45. Hsdb 5126

    46. Amylester Kyseliny Octove [czech]

    47. N-amyl Acetate, Normal (natural)

    48. Einecs 211-047-3

    49. Un1104

    50. Amyl Acetate (commercial)

    51. Epa Pesticide Chemical Code 000169

    52. Pentyl Ester Of Acetic Acid

    53. Brn 1744753

    54. Pentylethanoate

    55. Unii-92q24nh7as

    56. N-pentylacetate

    57. Amyl Acetates

    58. Ai3-02729

    59. Acetic Acid Amyl

    60. N Amyl Acetate

    61. Mfcd00009500

    62. Pentyl Acetate, 99%

    63. Acetic Acid Amyl Ester

    64. Acetic Acid, N-amyl Ester

    65. Amyl Acetate [ii]

    66. Un 1104 (related)

    67. Amyl Acetate [inci]

    68. Schembl10663

    69. Amyl Acetate (mixed Isomers)

    70. 4-02-00-00152 (beilstein Handbook Reference)

    71. Wln: 5ov1

    72. Amyl Acetate [mart.]

    73. Chembl47769

    74. Amyl Acetate, >=99%, Fg

    75. N-amyl Acetate [hsdb]

    76. Dtxsid1027263

    77. Nsc7923

    78. Pentyl Acetate, Analytical Standard

    79. Zinc1586314

    80. Tox21_201628

    81. Tox21_300360

    82. Lmfa07010176

    83. Stl268857

    84. Akos009031544

    85. Ncgc00248005-01

    86. Ncgc00248005-02

    87. Ncgc00254285-01

    88. Ncgc00259177-01

    89. Acetic Acid, Pentyl Ester (mixed Isomers)

    90. A0021

    91. Amyl Acetates [un1104] [flammable Liquid]

    92. A834045

    93. Pentyl Acetate, Puriss. P.a., >=98.5% (gc)

    94. Q416972

    95. J-003589

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 130.18 g/mol
    Molecular Formula C7H14O2
    XLogP31.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass130.099379685 g/mol
    Monoisotopic Mass130.099379685 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity79
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Therapeutic Uses

    Medication: n-amyl acetate serves therapeutically as an anti-inflammatory agent ... .

    Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 2985

    5 Pharmacology and Biochemistry
    5.1 Biological Half-Life

    No reports found; [TDR, p. 95]

    TDR - Ryan RP, Terry CE, Leffingwell SS (eds). Toxicology Desk Reference: The Toxic Exposure and Medical Monitoring Index, 5th Ed. Washington DC: Taylor & Francis, 1999., p. 95

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