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Also known as: 3943-89-3, Ethyl protocatechuate, 3,4-dihydroxybenzoic acid ethyl ester, Ethyl-3,4-dihydroxybenzoate, Protocatechuic acid ethyl ester, Benzoic acid, 3,4-dihydroxy-, ethyl ester
Molecular Formula
C9H10O4
Molecular Weight
182.17  g/mol
InChI Key
KBPUBCVJHFXPOC-UHFFFAOYSA-N
FDA UNII
4YGJ96WTBG

CAS 3943-89-3
ethyl protocatechuate is a natural product found in Liatris elegans, Xylocarpus granatum, and other organisms with data available.
1 2D Structure

CAS 3943-89-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 3,4-dihydroxybenzoate
2.1.2 InChI
InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
2.1.3 InChI Key
KBPUBCVJHFXPOC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=CC(=C(C=C1)O)O
2.2 Other Identifiers
2.2.1 UNII
4YGJ96WTBG
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 3,4-dihydroxybenzoic Acid Ethyl Ester

2. Ethyl Protocatechuate

3. Ethyl-3,4-dihydroxybenzoate

2.3.2 Depositor-Supplied Synonyms

1. 3943-89-3

2. Ethyl Protocatechuate

3. 3,4-dihydroxybenzoic Acid Ethyl Ester

4. Ethyl-3,4-dihydroxybenzoate

5. Protocatechuic Acid Ethyl Ester

6. Benzoic Acid, 3,4-dihydroxy-, Ethyl Ester

7. Mfcd00002199

8. 4ygj96wtbg

9. Chembl486216

10. Nsc-86130

11. Edhb

12. Unii-4ygj96wtbg

13. Einecs 223-529-0

14. Nsc 86130

15. Ec 223-529-0

16. 3,4-dhbeeop

17. 3,4-dihydroxyethyl Benzoate

18. Dsstox_cid_31521

19. Dsstox_rid_97406

20. Dsstox_gsid_57732

21. Schembl39791

22. Ethyl-3,4-dihydroxy-benzoate

23. Dtxsid2057732

24. Protocatechuic Acid, Ethyl Ester

25. Chebi:132364

26. Zinc403548

27. Act08393

28. Amy40110

29. Bcp26356

30. Nsc86130

31. Tox21_113836

32. Bdbm50428394

33. Nsc619681

34. Akos015856218

35. Protocatechuic Acid Ethyl Ester, 97%

36. Ac-9614

37. Cs-w017125

38. Fd16015

39. Hy-w016409

40. Nsc-619681

41. Ps-4053

42. 3,4-dihydroxy-benzoic Acid Ethyl Ester

43. 3,4-dihydroxybenzoic Acid, Ethyl Ester

44. Benzoic Acid,4-dihydroxy-, Ethyl Ester

45. Ncgc00253717-01

46. Sy017737

47. Cas-3943-89-3

48. Db-013234

49. A6602

50. D0571

51. Ft-0625754

52. 943e893

53. Sr-01000944711

54. 3,4-dihydroxybenzoic Acid, Ethyl Ester, Homopolymer

55. Q3277971

56. Sr-01000944711-1

57. W-106433

58. F0001-1109

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 182.17 g/mol
Molecular Formula C9H10O4
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass182.05790880 g/mol
Monoisotopic Mass182.05790880 g/mol
Topological Polar Surface Area66.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity181
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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