621-59-0

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2 End Use APIs
6 Related Intermediates

Chemistry

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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

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 Formula	C₈H₈O₃
Molecular Weight	152.15 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	46.5
Heavy Atom Count	11
Formal Charge	0
Complexity	135
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

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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