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Tox21_300337

Tox21_300337

Synopsis, Chemistry

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Also known as: 124-13-0, Caprylaldehyde, Caprylic aldehyde, N-octanal, 1-octanal, N-octyl aldehyde

Molecular Formula

C₈H₁₆O

Molecular Weight

128.21 g/mol

InChI Key

NUJGJRNETVAIRJ-UHFFFAOYSA-N

FDA UNII

XGE9999H19

Octanal is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

Tox21_300337

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

octanal

2.1.2 InChI

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

2.1.3 InChI Key

NUJGJRNETVAIRJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCC=O

2.2 Other Identifiers

2.2.1 UNII

XGE9999H19

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Caprylic Aldehyde

2.3.2 Depositor-Supplied Synonyms

1. 124-13-0

2. Caprylaldehyde

3. Caprylic Aldehyde

4. N-octanal

5. 1-octanal

6. N-octyl Aldehyde

7. N-octaldehyde

8. N-caprylaldehyde

9. Octanaldehyde

10. Octyl Aldehyde

11. N-octylal

12. Aldehyde C-8

13. Octanoic Aldehyde

14. Octylaldehyde

15. C-8 Aldehyde

16. Octaldehyde

17. 1-octylaldehyde

18. 1-octaldehyde

19. 1-caprylaldehyde

20. Aldehyde C8

21. N-octanaldehyde

22. Antifoam-lf

23. Oktylaldehyd

24. Oktanal

25. Octanal, Tech.

26. Caprylaldehyd

27. Fema No. 2797

28. Kaprylaldehyd

29. Octylaldehyd

30. Nsc 1508

31. Aldehido C-8

32. Chembl18407

33. Chebi:17935

34. Nsc1508

35. Xge9999h19

36. Nsc-1508

37. Nsc-8969

38. Dsstox_cid_1643

39. Wln: Vh7

40. Dsstox_rid_76257

41. Dsstox_gsid_21643

42. Octanal (natural)

43. Albumin Tannate

44. Octyl Aldehydes

45. Cas-124-13-0

46. Hsdb 5147

47. Einecs 204-683-8

48. Mfcd00007029

49. Brn 1744086

50. N-octylaldehyde

51. Capryl Aldehyde

52. Unii-xge9999h19

53. Ai3-03961

54. N -octanal

55. Octan-1-one

56. Octan-8-one

57. Oya

58. Octanal, 99%

59. Octanal [fcc]

60. N-octanal [fhfi]

61. Bmse000851

62. Ec 204-683-8

63. Octanal, Analytical Standard

64. Octylaldehyde [hsdb]

65. Schembl28601

66. 4-01-00-03337 (beilstein Handbook Reference)

67. Caprylic Aldehyde [mi]

68. Qspl 183

69. Dtxsid3021643

70. Octanal (aldehyde C-8)

71. Nsc8969

72. Octanal, >=95%, Fcc, Fg

73. Hy-n8015

74. Str04459

75. Zinc1529222

76. Tox21_201415

77. Tox21_300337

78. Bdbm50028817

79. Lmfa06000028

80. Akos009031567

81. Octanal, Natural, >=95%, Fcc, Fg

82. Ncgc00247997-01

83. Ncgc00247997-02

84. Ncgc00254427-01

85. Ncgc00258966-01

86. Cs-0138976

87. Ft-0626917

88. Ft-0631629

89. Ft-0631722

90. Ft-0673199

91. O0044

92. En300-19768

93. C01545

94. Q416673

95. J-660019

96. Q-200605

97. 27457-18-7

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₆O
Molecular Weight	128.21 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Exact Mass	128.120115130 g/mol
Monoisotopic Mass	128.120115130 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	59.6
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 ATC Code

A - Alimentary tract and metabolism

A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents

A07X - Other antidiarrheals

A07XA - Other antidiarrheals

A07XA01 - Albumin tannate

4.2 Absorption, Distribution and Excretion

Rats were nose exposed to an atmosphere containing 11.4 ppm of (11)C-octanal for 2 min. Inhaled octanal was absorbed from the lungs in a biphasic manner and the greatest concentration of octanal occurred in most tissues at 5 min. Tissue activities calculated on the basis of the administered dose and on the radiolabel retained until the animal was killed indicated a redistribution of the radiolabel as metabolic products after 20 min. The labeled carbon was eliminated in a biphasic manner as (11)CO2, which accounted for essentially all of the activity lost by the exposed rats.

PMID:6114832 Kutzman RS et al; Drug Metab Dispos 9 (4): 331-3 (1981)