CAS 121-34-6

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Also known as: 4-hydroxy-3-methoxybenzoic acid, 121-34-6, Acide vanillique, P-vanillic acid, Benzoic acid, 4-hydroxy-3-methoxy-, 3-methoxy-4-hydroxybenzoic acid

Molecular Formula

C₈H₈O₄

Molecular Weight

168.15 g/mol

InChI Key

WKOLLVMJNQIZCI-UHFFFAOYSA-N

FDA UNII

GM8Q3JM2Y8

A flavoring agent. It is the intermediate product in the two-step bioconversion of ferulic acid to vanillin. (J Biotechnol 1996;50(2-3):107-13).

1 2D Structure

CAS 121-34-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-3-methoxybenzoic acid

2.1.2 InChI

InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

2.1.3 InChI Key

WKOLLVMJNQIZCI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

GM8Q3JM2Y8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4 Hydroxy 3 Methoxybenzoic Acid

2. 4-hydroxy-3-methoxybenzoic Acid

3. Acid, 4-hydroxy-3-methoxybenzoic

4. Acid, P-hydroxy-m-methoxy-benzoic

5. Acid, Vanillic

6. P Hydroxy M Methoxy Benzoic Acid

7. P-hydroxy-m-methoxy-benzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 4-hydroxy-3-methoxybenzoic Acid

2. 121-34-6

3. Acide Vanillique

4. P-vanillic Acid

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

6. 3-methoxy-4-hydroxybenzoic Acid

7. M-anisic Acid, 4-hydroxy-

8. Vanillate

9. Vanillicacid

10. Protocatechuic Acid, 3-methyl Ester

11. Nsc 3987

12. Nsc 674322

13. 4-hydroxy-3-methoxy-benzoic Acid

14. Unii-gm8q3jm2y8

15. 4-hydroxy-3-methoxybenzoate

16. Einecs 204-466-8

17. Gm8q3jm2y8

18. Mfcd00002551

19. Brn 2208364

20. Chebi:30816

21. Ai3-19542

22. Nsc-3987

23. Nsc-674322

24. Va

25. Chembl120568

26. Dtxsid6059522

27. Fema No. 3988

28. Droxidopa Metabolite (va)

29. 4-hydroxy-3-methoxy Benzoic Acid

30. 2-methoxy-4-carboxyphenol

31. Nsc674322

32. M-methoxy-p-hydroxy-benzoic Acid

33. Acid, Vanillic

34. Va (van)

35. Vnl

36. 4-hydroxy-m-anisic Acid

37. Vanillinsaure

38. P-vanillate

39. Vanilic Acid

40. 4-hydroxy-3-methoxybenzoicacid

41. 4 Hydroxy 3 Methoxybenzoic Acid

42. P Hydroxy M Methoxy Benzoic Acid

43. P-hydroxy-m-methoxy-benzoic Acid

44. Acid, 4-hydroxy-3-methoxybenzoic

45. Acid, P-hydroxy-m-methoxy-benzoic

46. Vanillic Acid,(s)

47. 4-hydroxy-m-anisate

48. Vanillic Acid (m2)

49. Vanillic Acid, 97%

50. Bmse000486

51. Bmse000614

52. Bmse010205

53. Wln: Qvr Dq Co1

54. Vanillic Acid [mi]

55. 3-methoxy-4-hydroxybenzoate

56. Schembl26179

57. Mls000574833

58. 4-hydroxy-3-methoxy-benzoate

59. Vanillic Acid, >=97%, Fg

60. 4-hydroxy-3methoxy Benzoic Acid

61. Dtxcid1033668

62. 4-hydroxyl-3-methoxybenzoic Acid

63. Nsc3987

64. 4- Hydroxy-3-methoxybenzoic Acid

65. Hms2197e16

66. Protocatechuic Acid 3-methyl Ester

67. Hy-n0708

68. Str02334

69. Bbl011982

70. Bdbm50337364

71. Ck2172

72. S5343

73. Stl163472

74. Akos000113195

75. Ccg-266343

76. Ncgc00247610-01

77. 1st40128

78. Ac-11841

79. Bp-13246

80. Smr000156289

81. Sy001450

82. Db-003804

83. Vanillic Acid, Purum, >=97.0% (hplc)

84. Am20050239

85. Cs-0009728

86. Ns00014581

87. V0017

88. 4-hydroxy-3-methoxybenzoic Acid [fhfi]

89. C06672

90. En300-105765

91. Vanillic Acid, Vetec(tm) Reagent Grade, 97%

92. A804715

93. Q419672

94. Q-201921

95. Z381356666

96. Vanillic Acid, Certified Reference Material, Tracecert(r)

97. 3e9555e5-85f5-4fce-a429-5182e959c6a3

98. Inchi=1/c8h8o4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9h,1h3,(h,10,11

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₈O₄
Molecular Weight	168.15 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66.8
Heavy Atom Count	12
Formal Charge	0
Complexity	168
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