CAS 3943-89-3

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24 Related Intermediates

Chemistry

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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

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 Formula	C₉H₁₀O₄
Molecular Weight	182.17 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
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	66.8 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