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2-Ethyl-1,3-Hexanediol

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Chemistry

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Also known as: 94-96-2, 2-ethylhexane-1,3-diol, Ethohexadiol, 1,3-hexanediol, 2-ethyl-, Ethyl hexanediol, Octylene glycol

Molecular Formula

C₈H₁₈O₂

Molecular Weight

146.23 g/mol

InChI Key

RWLALWYNXFYRGW-UHFFFAOYSA-N

FDA UNII

M9JGK7U88V

1 2D Structure

2-Ethyl-1,3-Hexanediol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexane-1,3-diol

2.1.2 InChI

InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3

2.1.3 InChI Key

RWLALWYNXFYRGW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC(C(CC)CO)O

2.2 Other Identifiers

2.2.1 UNII

M9JGK7U88V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ethohexadiol

2. Ethohexadiol, (threo)-isomer

3. Ethyl Hexanediol

2.3.2 Depositor-Supplied Synonyms

1. 94-96-2

2. 2-ethylhexane-1,3-diol

3. Ethohexadiol

4. 1,3-hexanediol, 2-ethyl-

5. Ethyl Hexanediol

6. Octylene Glycol

7. Repellent 612

8. Carbide 6-12

9. Etohexadiol

10. Ethylhexylene Glycol

11. Rutgers 612

12. 6-12 Insect Repellent

13. 6-12-insect Repellent

14. Diol-kyowa 8

15. 2-ethyl-3-propyl-1,3-propanediol

16. 2-ethyl-1,3-hexylene Glycol

17. 3-hydroxymethyl-n-heptan-4-ol

18. 2-ethyl-1,3-hexandiol

19. Ent 375

20. Nsc 3881

21. Ethyl Hexylene Glycol

22. 2-ethylhexanediol-1,3

23. Nsc-3881

24. M9jgk7u88v

25. Chebi:34273

26. Compound 6-12, Insect Repellent

27. Ncgc00091575-01

28. Diol-kyowa 8; Ethohexadiol; Nsc 3881

29. Dsstox_cid_5292

30. Dsstox_rid_77729

31. Dsstox_gsid_25292

32. Ethohexadiol [usp]

33. Caswell No. 445

34. Latka 612 [czech]

35. Cas-94-96-2

36. Ccris 4034

37. Compound 6-12 Insect Repellent

38. Hsdb 1716

39. Latka 612

40. Einecs 202-377-9

41. Unii-m9jgk7u88v

42. Epa Pesticide Chemical Code 041001

43. Brn 1735324

44. Ai3-00375

45. (2s,3r)-2-ethylhexane-1,3-diol

46. Eh Diol

47. Mfcd00004578

48. Ethohexadiol [mi]

49. Ec 202-377-9

50. Ethohexadiol [hsdb]

51. 2-ethyl-1,3-hexane Diol

52. 2-ethyl-hexane-1,3-diol

53. Ethyl-1,3-hexane Diol-2

54. Schembl38007

55. Ethohexadiol [mart.]

56. 4-01-00-02597 (beilstein Handbook Reference)

57. Ethohexadiol [who-dd]

58. Wln: Qy3&y2&1q

59. Ethyl Hexanediol [inci]

60. Chembl1451179

61. Dtxsid4025292

62. Nsc3881

63. Tox21_111152

64. Tox21_202003

65. Tox21_303253

66. Akos002313502

67. Akos016051411

68. Tox21_111152_1

69. Db13826

70. Ncgc00091575-02

71. Ncgc00091575-03

72. Ncgc00256943-01

73. Ncgc00259552-01

74. As-80897

75. 2-ethyl-1,3-hexanediol, Analytical Standard

76. E0119

77. Ft-0612228

78. Q992192

79. Sr-01000944444

80. 2-ethyl-1,3-hexanediol, 97%, Mixture Of Isomers

81. Sr-01000944444-1

82. (2rs,3rs;2rs,3sr)-2-ethylhexane-1,3-diol

83. Brd-a55455283-001-01-3

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₈O₂
Molecular Weight	146.23 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	146.130679813 g/mol
Monoisotopic Mass	146.130679813 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	73.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 ATC Code

P - Antiparasitic products, insecticides and repellents

P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents

P03B - Insecticides and repellents

P03BX - Other insecticides and repellents

P03BX06 - Etohexadiol

4.2 Absorption, Distribution and Excretion

TOPICAL & IV APPLICATIONS OF (14)C LABELED 2-ETHYL-1,3-HEXANEDIOL WERE MADE TO HAIRLESS DOGS. AFTER TOPICAL ADMIN, EXCRETION WAS NEARLY COMPLETE AFTER 4-5 DAYS. RADIOACTIVITY LEVELS IN BLOOD SAMPLES WERE TOO LOW TO BE ACCURATELY MEASURED. WITHIN 48-96 HR AFTER APPLICATION ONLY SMALL AMT OF RADIOACTIVITY WAS RECOVERED FROM SKIN. RATE OF URINARY EXCRETION AFTER IV ADMIN WAS COMPARABLE TO THAT RECORDED IN HUMANS. IT IS SUGGESTED THAT PERMEABILITY OF HAIRLESS DOG'S SKIN MAY BE QUITE SIMILAR TO THAT OF HUMAN SKIN.

PMID:7441113 REIFENRATH WG ET AL; J ENVIRON PATHOL TOXICOL 4 (1): 249 (1980)

AN IN VITRO APPARATUS WAS USED TO STUDY SKIN EVAPORATION & PENETRATION OF MOSQUITO REPELLENTS. IN VITRO REPELLENT DURATION, CALCULATED FROM REPELLENT EVAPORATION RATES, WAS COMPARED TO IN VIVO DURATION AT THE SAME DOSE (0.3 MG/SQ CM) TO ASSESS VALIDITY OF THE MODEL. IN VITRO DURATIONS FOR 2-ETHYL-1,3-HEXANEDIOL CORRELATED WITH IN VIVO DURATIONS, ALTHOUGH IN VITRO DURATION WAS LONGER THAN IN VIVO DURATION.

PMID:7131265 REIFENRATH WG, ROBINSON PB; J PHARM SCI 71 (9): 1014 (1982)

PERCENTAGE PENETRATION OF 2-ETHYL-1,3-HEXANEDIOL WAS DETERMINED ON HAIRLESS DOGS AT 4 UG/SQ CM. MEAN PERCENTAGE PENETRATION INCREASED SLIGHTLY WITH INCREASED DOSE OF 2-ETHYL-1,3-HEXANEDIOL, BUT NONE OF THESE CHANGES DIFFERED SIGNIFICANTLY AT THE 95% CONFIDENCE LEVEL.

PMID:6116656 REIFENRATH WG ET AL; FOOD COSMET TOXICOL 19 (2): 195 (1981)

4.3 Metabolism/Metabolites

... UNABLE TO DETECT ANY METABOLITES ... WHEN ... FED TO RABBITS.

Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 3889

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