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2D Structure
Also known as: 23597-82-2, Hexyl nicotinoate, 3-pyridinecarboxylic acid, hexyl ester, Nicotherm, Nicotinic acid, hexyl ester, Hexyl pyridine-3-carboxylate
Molecular Formula
C12H17NO2
Molecular Weight
207.27  g/mol
InChI Key
RVYGVBZGSFLJKH-UHFFFAOYSA-N
FDA UNII
BN07PB44IV

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
hexyl pyridine-3-carboxylate
2.1.2 InChI
InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3
2.1.3 InChI Key
RVYGVBZGSFLJKH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCCCOC(=O)C1=CN=CC=C1
2.2 Other Identifiers
2.2.1 UNII
BN07PB44IV
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Nicotinic Acid Hexyl Ester

2.3.2 Depositor-Supplied Synonyms

1. 23597-82-2

2. Hexyl Nicotinoate

3. 3-pyridinecarboxylic Acid, Hexyl Ester

4. Nicotherm

5. Nicotinic Acid, Hexyl Ester

6. Hexyl Pyridine-3-carboxylate

7. N-hexyl Nicotinate

8. Nicotinic Acid N-hexyl Ester

9. Nicotinic Acid Hexyl Ester

10. Hexyl 3-pyridinecarboxylate

11. Bn07pb44iv

12. Nsc-72758

13. Ncgc00160591-01

14. N-hexyl Nicotinoate

15. Nicotinsaeure-n-hexylester

16. Unii-bn07pb44iv

17. Einecs 245-767-4

18. Nsc 72758

19. Hygroplex Hhg

20. Auxiliary Substrate, 1a

21. Ai3-15769

22. Dsstox_cid_26245

23. Dsstox_rid_81472

24. Nciopen2_003630

25. Dsstox_gsid_46245

26. Schembl285214

27. Hexyl Nicotinate [inci]

28. Chembl1474122

29. Dtxsid3046245

30. Bdbm92668

31. Rvygvbzgsfljkh-uhfffaoysa-

32. Hexyl Nicotinate [mart.]

33. Hexyl Nicotinate [who-dd]

34. Nsc72758

35. Zinc1698697

36. Tox21_111920

37. Mfcd00023587

38. N-hexyl Nicotinoate;hexyl Nicotinoate

39. Akos015891857

40. Pyridine-3-carboxylic Acid Hexyl Ester

41. Ncgc00160591-02

42. As-15177

43. Cas-23597-82-2

44. Ft-0735714

45. N0329

46. D91679

47. A878195

48. W-107393

49. Q26840845

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 207.27 g/mol
Molecular Formula C12H17NO2
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass207.125928785 g/mol
Monoisotopic Mass207.125928785 g/mol
Topological Polar Surface Area39.2 Ų
Heavy Atom Count15
Formal Charge0
Complexity183
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1