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    Technical details about MolPort-001-790-582, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-790-582

    PRICE INFORMATION

    DOSSIERs // Finished Dosage Forms

    MARKET PLACE

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 80-46-6, 4-tert-pentylphenol, P-tert-pentylphenol, P-tert-amylphenol, 4-t-amylphenol, 4-(2-methylbutan-2-yl)phenol
    Molecular Formula
    C11H16O
    Molecular Weight
    164.24  g/mol
    InChI Key
    NRZWYNLTFLDQQX-UHFFFAOYSA-N
    FDA UNII
    6NP9LYK846
    tert-amylphenol is a natural product found in Paullinia cupana with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(2-methylbutan-2-yl)phenol
    2.1.2 InChI
    InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
    2.1.3 InChI Key
    NRZWYNLTFLDQQX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C)(C)C1=CC=C(C=C1)O
    2.2 Other Identifiers
    2.2.1 UNII
    6NP9LYK846
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-tert-pentyphenol

    2. P-tert-amylphenol

    3. P-tert-amylphenol, Monopotassium Salt

    4. P-tert-amylphenol, Monosodium Salt

    5. Para-tertiary-amyl-phenol

    2.3.2 Depositor-Supplied Synonyms

    1. 80-46-6

    2. 4-tert-pentylphenol

    3. P-tert-pentylphenol

    4. P-tert-amylphenol

    5. 4-t-amylphenol

    6. 4-(2-methylbutan-2-yl)phenol

    7. Pentaphen

    8. 4-(1,1-dimethylpropyl)phenol

    9. Phenol, 4-(1,1-dimethylpropyl)-

    10. Amilphenol

    11. Amilfenol

    12. Ptap

    13. Amyl Phenol 4t

    14. Phenol, P-tert-pentyl-

    15. Tert-amylphenol

    16. P-(1,1-dimethylpropyl)phenol

    17. Ucar Amyl Phenol 4t

    18. P-t-pentylphenol

    19. 4-(tert-pentyl)phenol

    20. 2-methyl-2-p-hydroxyphenylbutane

    21. 4-(1,1-dimethylpropyl)-1-phenol

    22. 1-hydroxy-4-(1,1-dimethylpropyl)benzene

    23. 4-t-pentylphenol

    24. Phenol, P-(tert-pentyl)-

    25. Mfcd00002369

    26. Nsc 403672

    27. 6np9lyk846

    28. Chembl195693

    29. Chebi:35096

    30. Nsc-403672

    31. Ncgc00091655-02

    32. P-(.alpha.,.alpha.-dimethylpropyl)phenol

    33. Dsstox_cid_1771

    34. Phenol,1-dimethylpropyl)-

    35. Dsstox_rid_76317

    36. Dsstox_gsid_21771

    37. Para-tert-amylphenol

    38. Caswell No. 050

    39. Wln: Qr D1x1&1&1

    40. Cas-80-46-6

    41. Ccris 4693

    42. P-(tert-amyl)phenol

    43. Hsdb 5236

    44. Einecs 201-280-9

    45. P-(alpha,alpha-dimethylpropyl)phenol

    46. Epa Pesticide Chemical Code 064101

    47. Amylphenol, P-tert-

    48. Brn 1908224

    49. Unii-6np9lyk846

    50. P-tertamylphenol

    51. Ai3-00460

    52. P-t-amyl Phenol

    53. Nipacide Ptap

    54. Pentaphen 67

    55. Para-tertiary Amylphenol

    56. 4-tert-amylphenol, 99%

    57. Ec 201-280-9

    58. Amylphenol [mart.]

    59. Schembl49704

    60. 4-06-00-03383 (beilstein Handbook Reference)

    61. Mls002152935

    62. Bidd:er0210

    63. Dtxsid8021771

    64. Nrzwynltfldqqx-uhfffaoysa-

    65. Nsc4965

    66. P-tert-pentylphenol [mi]

    67. P-(1,1-dimethyl Propyl) Phenol

    68. 4-(1,1-dimethyl-propyl)-phenol

    69. Hms3039m10

    70. Nsc-4965

    71. Zinc1680640

    72. Tox21_111159

    73. Tox21_202351

    74. Tox21_300088

    75. Bdbm50410536

    76. Nsc403672

    77. Akos000119604

    78. Tox21_111159_1

    79. 4-tert-amylphenol, Analytical Standard

    80. 1-hydroxy-4-(2-methyl-2-butyl)benzene

    81. Ncgc00091655-01

    82. Ncgc00091655-03

    83. Ncgc00091655-04

    84. Ncgc00091655-05

    85. Ncgc00254041-01

    86. Ncgc00259900-01

    87. Ac-16506

    88. Smr001224530

    89. Db-000247

    90. A0460

    91. Am20041188

    92. Cs-0152629

    93. Ft-0704191

    94. 4-(1,1-dimethylpropyl)phenol [hsdb]

    95. A24574

    96. E76129

    97. P-(1,1-dimethylpropyl)phenol;para-tert-amylphenol

    98. W-109280

    99. Q26840951

    100. Z1262246132

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 164.24 g/mol
    Molecular Formula C11H16O
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass164.120115130 g/mol
    Monoisotopic Mass164.120115130 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity132
    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 Minimum/Potential Fatal Human Dose

    3(?). 3 = moderately toxic: probable oral lethal dose (human) 0.5-5 g/kg, between 1 oz and 1 pint for 70 kg person (150 lb).

    Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. II-189

    5 Pharmacology and Biochemistry
    5.1 Absorption, Distribution and Excretion

    Assoc of (14)C-labelled p-tert-amylphenol with human serum and bacterial Micrococcus lysodeikticus proteins was most clear-cut among phenolic deriv. Protein binding could explain interference of serum with germicidal effects of phenolic disinfectants.

    PMID:5657532 Starr JE et al; J Pharm Sci 57 (5): 768 (1968)

    5.2 Metabolism/Metabolites

    Yields 4-tert-amylphenyl-beta-d-glucuronide in rabbits; Jellinick, PH, Biochem J, 58, 262 (1954). /From table/

    Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. A-55

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