Hexyl Nicotinate

Synopsis, Chemistry

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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

Hexyl Nicotinate

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 Formula	C₁₂H₁₇NO₂
Molecular Weight	207.27 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	207.125928785 g/mol
Monoisotopic Mass	207.125928785 g/mol
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	183
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