Ethyl Vanillate

Synopsis, Chemistry

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Also known as: 617-05-0, Ethyl 4-hydroxy-3-methoxybenzoate, 4-hydroxy-3-methoxybenzoic acid ethyl ester, Vanillic acid, ethyl ester, Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester, 3-methoxy-4-hydroxybenzoic acid, ethyl ester

Molecular Formula

C₁₀H₁₂O₄

Molecular Weight

196.20 g/mol

InChI Key

MWAYRGBWOVHDDZ-UHFFFAOYSA-N

FDA UNII

V38JK4Z93O

1 2D Structure

Ethyl Vanillate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-hydroxy-3-methoxybenzoate

2.1.2 InChI

InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

2.1.3 InChI Key

MWAYRGBWOVHDDZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CC(=C(C=C1)O)OC

2.2 Other Identifiers

2.2.1 UNII

V38JK4Z93O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 617-05-0

2. Ethyl 4-hydroxy-3-methoxybenzoate

3. 4-hydroxy-3-methoxybenzoic Acid Ethyl Ester

4. Vanillic Acid, Ethyl Ester

5. Benzoic Acid, 4-hydroxy-3-methoxy-, Ethyl Ester

6. 3-methoxy-4-hydroxybenzoic Acid, Ethyl Ester

7. M-anisic Acid, 4-hydroxy-, Ethyl Ester

8. V38jk4z93o

9. Chembl4206971

10. Nsc-8513

11. Mfcd00017269

12. Ethylvanillate

13. Nsc 8513

14. Einecs 210-503-9

15. Vanilicacidethylester; 97%

16. Brn 2100025

17. Unii-v38jk4z93o

18. Ethyl Vanilate

19. Ai3-06151

20. Ethyl 4-hydroxy-3-methoxy-benzoate

21. Vanillic Acid Ethyl

22. Vanilic Acid Ethyl Ester

23. Caffeoyl Efhylesfer,(s)

24. Vanillic Acid Ethyl Ester

25. M-anisic Acid, Ethyl Ester

26. Wln: 2ovr Dq Co1

27. 3-10-00-01413 (beilstein Handbook Reference)

28. Schembl155638

29. Dtxsid2060670

30. Ethyl 4-hydoxy-3-methoxybenzoate

31. Nsc8513

32. Chebi:181310

33. Ethyl 3-methoxy-4-hydroxybenzoate

34. Zinc394800

35. Act08390

36. Hy-b1643

37. Bdbm50450894

38. S3993

39. Akos006227599

40. Ccg-266551

41. As-14750

42. Ethyl-4-hydroxy-3-methoxybenzoate

43. Sy015808

44. Cs-0013594

45. Ft-0618640

46. V0051

47. Ethyl Vanillate, Analytical Reference Material

48. F14083

49. W-105106

50. Q27291476

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₄
Molecular Weight	196.20 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	196.07355886 g/mol
Monoisotopic Mass	196.07355886 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	193
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