CAS 881-68-5

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Also known as: Vanillin acetate, 881-68-5, Acetylvanillin, 4-acetoxy-3-methoxybenzaldehyde, Acetovanillin, Vanillin, acetate

Molecular Formula

C₁₀H₁₀O₄

Molecular Weight

194.18 g/mol

InChI Key

PZSJOBKRSVRODF-UHFFFAOYSA-N

FDA UNII

873YNA60FY

Vanillyl acetate is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

CAS 881-68-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-formyl-2-methoxyphenyl) acetate

2.1.2 InChI

InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3

2.1.3 InChI Key

PZSJOBKRSVRODF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OC1=C(C=C(C=C1)C=O)OC

2.2 Other Identifiers

2.2.1 UNII

873YNA60FY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Vanillin Acetate

2. 881-68-5

3. Acetylvanillin

4. 4-acetoxy-3-methoxybenzaldehyde

5. Acetovanillin

6. Vanillin, Acetate

7. 4-o-acetylvanillin

8. O-acetylvanillin

9. Benzaldehyde, 4-(acetyloxy)-3-methoxy-

10. 3-methoxy-4-acetoxybenzaldehyde

11. (4-formyl-2-methoxyphenyl) Acetate

12. 4-formyl-2-methoxyphenol Acetate

13. 4-(acetyloxy)-3-methoxybenzaldehyde

14. Fema No. 3108

15. Nsc 8499

16. Nsc 25863

17. 873yna60fy

18. Chembl5201508

19. Benzaldehyde, 4-acetoxy-3-methoxy

20. Nsc-8499

21. Mfcd00003362

22. Nsc-25863

23. Vanillinacetate

24. Unii-873yna60fy

25. Einecs 212-920-1

26. Vanillin Acetate, 98%

27. 4-acetoxy-m-anisaldehyde

28. Methoxybenzaldehyde,

29. Bmse010102

30. Schembl81717

31. Vanillin Acetate [fhfi]

32. Dtxsid4061256

33. Chebi:86956

34. Fema 3108

35. Nsc8499

36. Vanillin Acetate, >=98%, Fg

37. 4-formyl-2-methoxy Phenyl Acetate

38. Nsc25863

39. Str04948

40. Ac8433

41. Bbl013704

42. Bdbm50600404

43. S3976

44. Stk397377

45. Akos000120693

46. Ccg-266532

47. Cs-w010664

48. Hy-w009948

49. Amy202100130

50. Sy017005

51. Db-031946

52. Acetic Acid 4-formyl-2-methoxy-phenyl Ester

53. Ns00022863

54. V0104

55. En300-18411

56. W-100415

57. Q27159292

58. Z57887888

59. 4736-37-2

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀O₄
Molecular Weight	194.18 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52.6
Heavy Atom Count	14
Formal Charge	0
Complexity	214
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

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