CAS 93-07-2

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Also known as: Veratric acid, 93-07-2, Benzoic acid, 3,4-dimethoxy-, Dimethylprotocatechuic acid, Veratrumenoic acid, Veratrylic acid

Molecular Formula

C₉H₁₀O₄

Molecular Weight

182.17 g/mol

InChI Key

DAUAQNGYDSHRET-UHFFFAOYSA-N

FDA UNII

1YY04E7RR4

veratric acid is a natural product found in Hypericum laricifolium, Artemisia sacrorum, and other organisms with data available.

1 2D Structure

CAS 93-07-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dimethoxybenzoic acid

2.1.2 InChI

InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)

2.1.3 InChI Key

DAUAQNGYDSHRET-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)C(=O)O)OC

2.2 Other Identifiers

2.2.1 UNII

1YY04E7RR4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Veratric Acid

2. Veratric Acid, Potassium Salt

3. Veratric Acid, Sodium Salt

4. Veratric Acid, Sodium Salt, (11)c-labeled

2.3.2 Depositor-Supplied Synonyms

1. Veratric Acid

2. 93-07-2

3. Benzoic Acid, 3,4-dimethoxy-

4. Dimethylprotocatechuic Acid

5. Veratrumenoic Acid

6. Veratrylic Acid

7. 3,4-dimethylprotocatechuic Acid

8. 3,4-dimethoxy-benzoic Acid

9. Mfcd00002500

10. 3,4-dimethoxybenzoic Acid (veratric Acid)

11. Nsc 7721

12. Chebi:296881

13. 1yy04e7rr4

14. Chembl118903

15. Nsc-7721

16. Einecs 202-215-7

17. Brn 0518285

18. Unii-1yy04e7rr4

19. Spectrum_000512

20. Spectrum2_001082

21. Spectrum3_001774

22. Spectrum4_001582

23. Spectrum5_000264

24. 3,4-dimethoxyenzioc Acid

25. 3,4 Dimethoxybenzoic Acid

26. 3,4-dimethoxybenzoic-acid

27. 3,4dimethoxy Benzoic Acid

28. Bmse010207

29. Epitope Id:119695

30. Ec 202-215-7

31. Veratric Acid [mi]

32. 3,4-dimethoxy Benzoic Acid

33. Bspbio_003267

34. Kbiogr_002164

35. Kbioss_000992

36. Spectrum212140

37. Veratric Acid [inci]

38. Mls002207141

39. Schembl114848

40. Spbio_001124

41. Methyl2-benzyloxybenzoate

42. 3,4-bis(methyloxy)benzoic Acid

43. Dtxsid6059077

44. Kbio2_000992

45. Kbio2_003560

46. Kbio2_006128

47. Kbio3_002768

48. Nsc7721

49. Protocatechuic Acid Dimethyl Ether

50. Zinc392017

51. Amy40073

52. Hy-n2007

53. Bbl025942

54. Bdbm50336487

55. Ccg-39276

56. Stk397279

57. 3,4-dimethoxybenzoic Acid, >=99%

58. Akos000119433

59. Bs-3989

60. Sdccgmls-0066972.p001

61. Ncgc00095539-01

62. Ncgc00095539-02

63. Ac-10246

64. Smr000112092

65. Sy010549

66. Cs-0018327

67. D0631

68. Ft-0648222

69. Ft-0667233

70. 3,?4-?dimethoxybenzoic Acid (veratric Acid)

71. D71090

72. Q425928

73. Sr-05000002417

74. Sr-05000002417-1

75. W-100257

76. Brd-k14520048-001-02-6

77. Brd-k14520048-001-04-2

78. F2191-0107

79. Mebeverine Hydrochloride Impurity D [ep Impurity]

80. Z235345619

81. Two

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O₄
Molecular Weight	182.17 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	182.05790880 g/mol
Monoisotopic Mass	182.05790880 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	181
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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