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Also known as: 3-hydroxy-4-methoxybenzaldehyde, 621-59-0, Isovanilline, 5-formylguaiacol, 3-hydroxy-p-anisaldehyde, Benzaldehyde, 3-hydroxy-4-methoxy-
Molecular Formula
C8H8O3
Molecular Weight
152.15  g/mol
InChI Key
JVTZFYYHCGSXJV-UHFFFAOYSA-N
FDA UNII
4A9N90H9X6

621-59-0
Isovanillin is a natural product found in Ficus erecta var. beecheyana, Sphallerocarpus gracilis, and other organisms with data available.
1 2D Structure

621-59-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-hydroxy-4-methoxybenzaldehyde
2.1.2 InChI
InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
2.1.3 InChI Key
JVTZFYYHCGSXJV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C(C=C1)C=O)O
2.2 Other Identifiers
2.2.1 UNII
4A9N90H9X6
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Iso-vanillin

2. Isovanillin, Potassium Salt

2.3.2 Depositor-Supplied Synonyms

1. 3-hydroxy-4-methoxybenzaldehyde

2. 621-59-0

3. Isovanilline

4. 5-formylguaiacol

5. 3-hydroxy-p-anisaldehyde

6. Benzaldehyde, 3-hydroxy-4-methoxy-

7. 3-hydroxyanisaldehyde

8. 3-hydroxy-4-methoxy-benzaldehyde

9. Isovanicaline

10. Iso-vanillin

11. P-anisaldehyde, 3-hydroxy-

12. 3-hydroxy-4-anisaldehyde

13. Oxy-3 Methoxy-4 Benzaldehyde

14. 4-methoxy-3-hydroxybenzaldehyde

15. Mfcd00003369

16. 5-formyl-2-methoxyphenol

17. 3-hydroxy-para-anisaldehyde

18. Chembl275563

19. Dtxsid7049423

20. 4a9n90h9x6

21. Nsc-82996

22. 3-hydroxy-4-methoxybenzaldehyde-d3

23. Isovanilin

24. Oxy-3 Methoxy-4 Benzaldehyde [french]

25. Einecs 210-694-9

26. Nsc 82996

27. Brn 1073021

28. Isovaniline

29. Unii-4a9n90h9x6

30. 3-hydroxy-4-methoxy Benzaldehyde

31. Isovanillic Aldehyde

32. Wln: Vhr Cq Do1

33. Isovanillin, >=95.0%

34. Nciopen2_001085

35. Schembl70256

36. 4-08-00-01764 (beilstein Handbook Reference)

37. Mls000574853

38. 3-hydroxy4-methoxybenzaldehyde

39. M-hydroxy-p-methoxybenzaldehyde

40. 3-hydroxy-4methoxy-benzaldehyde

41. 4-methoxy-5-hydroxybenzaldehyde

42. Dtxcid6029383

43. 4-methoxy-3-hydroxy-benzaldehyde

44. Chebi:193161

45. 3-hydroxy-4-methoxy- Benzaldehyde

46. Hms2194i16

47. Hms3348h19

48. Amy40113

49. Hy-i0637

50. Nsc82996

51. Tox21_202858

52. Ac-541

53. Bdbm50240367

54. S4943

55. Akos000120260

56. 3-hydroxy-4-methoxybenzaldehyde, 99%

57. Ccg-266226

58. Cs-w009023

59. Ps-4589

60. Ncgc00247609-01

61. Ncgc00260404-01

62. Cas-621-59-0

63. Smr000156287

64. Sy001500

65. Ft-0615821

66. Ft-0615853

67. Ft-0669804

68. H0263

69. I0519

70. En300-20433

71. A833619

72. Q412986

73. Q-100718

74. F1995-0251

75. Z104478184

76. Inchi=1/c8h8o3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10h,1h

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 152.15 g/mol
Molecular Formula C8H8O3
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area46.5
Heavy Atom Count11
Formal Charge0
Complexity135
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)


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