CAS-638-45-9

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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

CAS 638-45-9

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 Formula	C₆H₁₃I
Molecular Weight	212.07 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	4
Exact Mass	212.00620 g/mol
Monoisotopic Mass	212.00620 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	27.4
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