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2D Structure
Also known as: 638-45-9, Hexyl iodide, N-hexyl iodide, Hexane, 1-iodo-, 1-hexyl iodide, Iodohexane
Molecular Formula
C6H13I
Molecular Weight
212.07  g/mol
InChI Key
ANOOTOPTCJRUPK-UHFFFAOYSA-N
FDA UNII
27F4BFU2DR

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-iodohexane
2.1.2 InChI
InChI=1S/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3
2.1.3 InChI Key
ANOOTOPTCJRUPK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCCCI
2.2 Other Identifiers
2.2.1 UNII
27F4BFU2DR
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 638-45-9

2. Hexyl Iodide

3. N-hexyl Iodide

4. Hexane, 1-iodo-

5. 1-hexyl Iodide

6. Iodohexane

7. 1-iodo-hexane

8. 1-iodo-n-hexane

9. Hexane,1-iodo-

10. 27f4bfu2dr

11. Nsc-9251

12. Mfcd00001102

13. Nsc 9251

14. Einecs 211-339-0

15. 25495-92-5

16. N-hexyliodide

17. Iodo-hexane

18. 6-iodohexane

19. 1 -iodohexane

20. 1-iodo Hexane

21. Einecs 247-034-4

22. 1-iodohepxane

23. Unii-27f4bfu2dr

24. Dsstox_cid_29298

25. Dsstox_rid_83416

26. Dsstox_gsid_49341

27. N-c6h13i

28. Schembl189651

29. Chembl3188734

30. Dtxsid2049341

31. Anootoptcjrupk-uhfffaoysa-

32. Nsc9251

33. Zinc1699881

34. Tox21_202862

35. Bbl011465

36. Stl146577

37. Akos000119807

38. Ncgc00260408-01

39. 1-iodohexane, Purum, >=97.0% (gc)

40. Cas-638-45-9

41. Vs-02954

42. 1-iodohexane Contains Copper As Stabilizer

43. Cs-0132388

44. Ft-0607963

45. I0059

46. F20355

47. A834555

48. J-802255

49. 1-iodohexane, Contains Copper As Stabilizer, >=98%

50. F8880-7919

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 212.07 g/mol
Molecular Formula C6H13I
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Exact Mass212.00620 g/mol
Monoisotopic Mass212.00620 g/mol
Topological Polar Surface Area0 Ų
Heavy Atom Count7
Formal Charge0
Complexity27.4
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1