CAS 93-40-3

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Also known as: 93-40-3, 3,4-dimethoxyphenylacetic acid, 2-(3,4-dimethoxyphenyl)acetic acid, (3,4-dimethoxyphenyl)acetic acid, Benzeneacetic acid, 3,4-dimethoxy-, (3,4-dimethoxyphenyl) acetic acid

Molecular Formula

C₁₀H₁₂O₄

Molecular Weight

196.20 g/mol

InChI Key

WUAXWQRULBZETB-UHFFFAOYSA-N

FDA UNII

YY50GIT3C7

3,4-dimethoxyphenylacetic acid is a natural product found in Olea europaea and Zingiber officinale with data available.

1 2D Structure

CAS 93-40-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4-dimethoxyphenyl)acetic acid

2.1.2 InChI

InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)

2.1.3 InChI Key

WUAXWQRULBZETB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

YY50GIT3C7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3,4-dimethoxyphenyl)acetic Acid

2.3.2 Depositor-Supplied Synonyms

1. 93-40-3

2. 3,4-dimethoxyphenylacetic Acid

3. 2-(3,4-dimethoxyphenyl)acetic Acid

4. (3,4-dimethoxyphenyl)acetic Acid

5. Benzeneacetic Acid, 3,4-dimethoxy-

6. (3,4-dimethoxyphenyl) Acetic Acid

7. 3,4-dimethoxyphenylaceticacid

8. 3,4-dimethoxybenzeneacetic Acid

9. 3,4-dimethoxyphenyl Acetic Acid

10. Homoveratrumic Acid

11. (3,4-dimethoxy-phenyl)-acetic Acid

12. Acetic Acid, (3,4-dimethoxyphenyl)-

13. 3,4-(dimethoxy)benzeneacetic Acid

14. Mfcd00004335

15. Yy50git3c7

16. Nsc-2753

17. Nsc-27897

18. 2-(3,4-dimethoxyphenyl)ethanoic Acid

19. Benzeneacetic Acid,4-dimethoxy-

20. Acetic Acid,4-dimethoxyphenyl)-

21. 3,4-(dimethoxyphenyl) Acetic Acid

22. Nsc 2753

23. Einecs 202-244-5

24. Brn 1110282

25. Homoveratrate

26. Homovaretic Acid

27. Ai3-23354

28. 2-(3,4-dimethoxyphenyl)aceticacid

29. Chemdiv3_014360

30. 3,4-dimethoxyphenylacetate

31. Bmse000682

32. Unii-yy50git3c7

33. 3,4-dimethoxybenzeneacetate

34. (3,4-dimethoxyphenyl)acetate

35. Schembl153055

36. 3,4-dimethoxy-phenylacetic Acid

37. 3,4-dimethoxyphenyl-acetic Acid

38. Dtxsid5059086

39. Chebi:86655

40. Nsc2753

41. Hms1513m16

42. Kuc108679n

43. Zinc156504

44. 3,4-dimethyloxy Phenyl Acetic Acid

45. Acetic Acid, 3,4-dimethoxyphenyl-

46. Hy-y0771

47. Nsc27897

48. S3961

49. Stk299264

50. 3,4-dimethoxyphenylacetic Acid, 98%

51. Akos000119394

52. Bs-4085

53. Ccg-266554

54. Cs-w020108

55. Alpha-(3,4-dimethoxyphenyl)acetic Acid

56. Idi1_030158

57. Ac-15716

58. Ksc-11-262-2

59. Sy006121

60. Am20060235

61. Bb 0248998

62. D0640

63. Eu-0066571

64. Ft-0612084

65. H-3300

66. Ak-968/41169417

67. Homoveratric Acid, Vetec(tm) Reagent Grade, 98%

68. Sr-01000596943

69. (3,4-dimethoxyphenyl)acetic Acid(homoveratric Acid)

70. Sr-01000596943-1

71. Q10395556

72. Z56924495

73. F0902-7631

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₄
Molecular Weight	196.20 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	196.07355886 g/mol
Monoisotopic Mass	196.07355886 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	193
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