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AM20041188

AM20041188

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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

AM20041188

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 Formula	C₁₁H₁₆O
Molecular Weight	164.24 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	164.120115130 g/mol
Monoisotopic Mass	164.120115130 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	132
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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