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Synopsis

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Chemistry

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Also known as: 2315-67-5, 9002-93-1, Octoxinol, Octoxynol-1, Octoxynol-3, 4-tert-octylphenol monoethoxylate

Molecular Formula

C₁₆H₂₆O₂

Molecular Weight

250.38 g/mol

InChI Key

JYCQQPHGFMYQCF-UHFFFAOYSA-N

FDA UNII

20CAX7IO75

Nonionic surfactant mixtures varying in the number of repeating ethoxy (oxy-1,2-ethanediyl) groups. They are used as detergents, emulsifiers, wetting agents, defoaming agents, etc. Octoxynol-9, the compound with 9 repeating ethoxy groups, is a spermatocide.

1 2D Structure

Octoxynol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol

2.1.2 InChI

InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

2.1.3 InChI Key

JYCQQPHGFMYQCF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO

2.2 Other Identifiers

2.2.1 UNII

20CAX7IO75

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Octoxinol

2. Octoxinols

3. Octoxynol

4. Octoxynol 9

5. Octoxynol-9

6. Octoxynols

7. Octylphenoxy Polyethoxyethanol

8. Octylphenoxypolyethoxyethanols

9. Polyethoxyethanol, Octylphenoxy

10. Triton X 100

11. Triton X 305

12. Triton X 45

13. Triton X-305

14. Triton X-45

15. Triton X100

16. Triton X305

17. Triton X45

2.3.2 Depositor-Supplied Synonyms

1. 2315-67-5

2. 9002-93-1

3. Octoxinol

4. Octoxynol-1

5. Octoxynol-3

6. 4-tert-octylphenol Monoethoxylate

7. Triton X

8. 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol

9. Octoxynol 1

10. Ethanol, 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-

11. Poly(oxyethylene)-p-tert-octylphenyl Ether

12. 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethanol

13. Polyethylene Glycol Mono(p-tert-octylphenyl) Ether

14. 20cax7io75

15. 2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethanol

16. Nsc-5259

17. Polyoxyethylene Mono(octylphenyl) Ether

18. Triton,(-)

19. Igepal Ca-210

20. Ncgc00091012-01

21. 4-tert-octylphenol Monoethoxylate Solution

22. Triton X 45

23. Triton X 305

24. Dsstox_cid_14085

25. Dsstox_rid_79110

26. Dsstox_gsid_34085

27. Marlophen 820

28. Neutronyx 605

29. 2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethanol

30. Ethanol, 2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)-

31. Hyonic Pe-250

32. 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol

33. Triton X 35

34. Octoxinolum

35. Triton X 165

36. Triton X 405

37. Triton X 705

38. Triton X-102

39. Mfcd00132505

40. Peg 4-isooctylphenyl Ether

41. Peg 4-tert-octylphenyl Ether

42. Cas-9002-93-1

43. Ethanol, Octylphenoxy-

44. Triton X 102

45. Op1eo

46. P-tert-(octylphenoxypolyethoxy)ethanol

47. Polyoxyethylene (9) Octylphenyl Ether

48. 2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethan-1-ol

49. Polyoxyethylene (13) Octylphenyl Ether

50. Unii-20cax7io75

51. 4-tert-octylphenol-monoethoxylate-ring-13c6 Solution

52. Polyethylene Glycol 450 Octyl Phenyl Ether

53. 2-(4-tert-octylphenoxy)ethanol

54. Octoxinol (inn)

55. Nsc 5259

56. Peg (p-(1,1,3,3-tetramethylbutyl)phenyl) Ether

57. Octyl Phenol Condensed With L2-l3 Moles Ethylene Oxide

58. Octoxynol 9 (nf)

59. Octylphenol Ethoxylate

60. Triton,(+)

61. Igepal Ca 630

62. Triton X-405

63. 4-tert-octylphenyl (2-hydroxyethyl)ether

64. Polyethylene Glycol Mono(p-(1,1,3,3-tetramethylbutyl)phenyl) Ether

65. Octoxynol-1 [ii]

66. Triton X-100 (tn)

67. Triton X-15

68. Alpha-(4-(1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)

69. Octoxynol-1 [inci]

70. Schembl33822

71. Octoxynol 1 [vandf]

72. Chembl39763

73. Octylphenoxy Polyethoxy Ethanol

74. 2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]ethanol

75. Alpha-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethanol

76. Chebi:9750

77. Triton X-15 Surfactant

78. Dtxsid1058680

79. Bdbm81480

80. Nsc5259

81. 4-iso-octylphenol-mono-ethoxylate

82. Chebi:177811

83. Bio1_000474

84. Bio1_000963

85. Bio1_001452

86. Ethanol, 2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)-

87. Cas_5590

88. Nsc_5590

89. Zinc1532311

90. Einecs 264-520-1

91. Tox21_111055

92. Tox21_202544

93. Pdsp1_001087

94. Pdsp2_001071

95. Stl451484

96. At25387

97. Nsc-406472

98. Polyethylene Glycol P-octylphenyl Ether

99. Ncgc00260093-01

100. 63869-93-2

101. As-68067

102. Cas_118-96-7

103. 4-tert-octylphenol Monoethoxylate-[13c6]

104. Ethanol,1,3,3-tetramethylbutyl)phenoxy]-

105. Cs-0449852

106. Ft-0673247

107. Ft-0689215

108. Polyethylene Glycol 4-tert-octylphenyl Ether

109. D05229

110. P-tert-octylphenyl (2-hydroxyethyl)ether

111. J-015013

112. Q27253450

113. 4-(1,1,3,3-tetramethylbutyl)phenyl-polyethylene Glycol

114. 4-iso-octylphenol-mono-ethoxylate 10 Microg/ml In Acetone

115. Glycols, Mono[p-(1,1,3,3-tetramethylbutyl)phenyl] Ether

116. Polyethylene Glycol P-(1,3,3-tetramethylbutyl)phenyl Ether

117. Phenol,1,3,3-tetramethylbutyl)-, Monoether With Polyethylene Glycol

118. Polyethylene Glycol Mono-4-octylphenyl Ether (n=approx. 10)

119. Polyethylene Glycol Mono[p-(1,3,3-tetramethylbutyl)phenyl] Ether

120. 4-tert-octylphenol Monoethoxylate Solution, 1 Mug/ml In Acetone, Analytical Standard

121. 4-tert-octylphenol Monoethoxylate Solution, 10 Mug/ml In Acetone, Analytical Standard

122. Poly(oxy-1, .alpha.-[4-(1,1,3,3-tetramethylbutyl)phenyl]-.omega.-hydroxy-

123. 3,9,12,15,18,21,24,27,30-decaoxatriacontan-1-ol, 30-[p-(1,1,3,3-tetramethylbutyl)phenyl]-

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₆O₂
Molecular Weight	250.38 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	250.193280068 g/mol
Monoisotopic Mass	250.193280068 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	232
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 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Detergents

Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties. (See all compounds classified as Detergents.)

Excipients

Usually inert substances added to a prescription in order to provide suitable consistency to the dosage form. These include binders, matrix, base or diluent in pills, tablets, creams, salves, etc. (See all compounds classified as Excipients.)

Surface-Active Agents

Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics. (See all compounds classified as Surface-Active Agents.)

Spermatocidal Agents

Chemical substances that are destructive to spermatozoa used as topically administered vaginal contraceptives. (See all compounds classified as Spermatocidal Agents.)

Antifoaming Agents

Agents used to prevent the formation of foam or to treat flatulence or bloat. (See all compounds classified as Antifoaming Agents.)

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