0775AC

Synopsis, Chemistry

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Also known as: Octyl 2-hydroxybenzoate, 6969-49-9, Salicylic acid, octyl ester, N-octyl o-hydroxybenzoate, N-octyl salicylate, 2-hydroxybenzoic acid octyl ester

Molecular Formula

C₁₅H₂₂O₃

Molecular Weight

250.33 g/mol

InChI Key

WCJLCOAEJIHPCW-UHFFFAOYSA-N

1 2D Structure

0775AC

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

octyl 2-hydroxybenzoate

2.1.2 InChI

InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h7-8,10-11,16H,2-6,9,12H2,1H3

2.1.3 InChI Key

WCJLCOAEJIHPCW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCOC(=O)C1=CC=CC=C1O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Octyl 2-hydroxybenzoate

2. 6969-49-9

3. Salicylic Acid, Octyl Ester

4. N-octyl O-hydroxybenzoate

5. N-octyl Salicylate

6. 2-hydroxybenzoic Acid Octyl Ester

7. Wln: Qr Bvo8

8. Octyl O-hydroxybenzoate

9. Salicylate De N-octyle

10. Benzoic Acid, 2-hydroxy-, Octyl Ester

11. Octyl2-hydroxybenzoate

12. Einecs 230-190-2

13. Nsc 28914

14. Nsc 68365

15. Benzoic Acid, O-hydroxy-, Octyl Ester

16. Brn 2724636

17. 2-hydroxybenzoicacidoctylester

18. Ai3-07841

19. Capryl Salicylate

20. Salicylic Acid Octyl

21. Benzoic Acid, Hydroxy-, Octyl Ester

22. Octyl 2-oxidanylbenzoate

23. Schembl15685

24. S 8

25. Salicylic Acid, N-octyl Ester

26. Chembl117388

27. Dtxsid6042238

28. 2-hydroxy-benzoic Acid Octyl Ester

29. Amy40811

30. Bcp32494

31. Nsc28914

32. Nsc68365

33. Zinc1651839

34. Nsc-28914

35. Nsc-68365

36. Akos015838942

37. Ac-13316

38. As-57882

39. Ft-0658866

40. 969o499

41. A836611

42. Q7077128

43. W-104603

44. Octyl Salicylate;octyl 2-hydroxybenzoate;salicylic Acid, Octyl Ester

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂O₃
Molecular Weight	250.33 g/mol
XLogP3	6.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	250.15689456 g/mol
Monoisotopic Mass	250.15689456 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	228
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