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Also known as: 1916-07-0, Trimethylgallic acid methyl ester, Methyl tri-o-methylgallate, Benzoic acid, 3,4,5-trimethoxy-, methyl ester, 3,4,5-trimethoxybenzoic acid methyl ester, Methyl eudesmate
Molecular Formula
C11H14O5
Molecular Weight
226.23  g/mol
InChI Key
KACHFMOHOPLTNX-UHFFFAOYSA-N
FDA UNII
QFP1LSC7TK

CAS 1916-07-0
methyl 3,4,5-trimethoxybenzoate is a natural product found in Buxus natalensis, Eucalyptus aggregata, and other organisms with data available.
1 2D Structure

CAS 1916-07-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 3,4,5-trimethoxybenzoate
2.1.2 InChI
InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3
2.1.3 InChI Key
KACHFMOHOPLTNX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OC
2.2 Other Identifiers
2.2.1 UNII
QFP1LSC7TK
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1916-07-0

2. Trimethylgallic Acid Methyl Ester

3. Methyl Tri-o-methylgallate

4. Benzoic Acid, 3,4,5-trimethoxy-, Methyl Ester

5. 3,4,5-trimethoxybenzoic Acid Methyl Ester

6. Methyl Eudesmate

7. 3,4,5-trimethoxybenzoic Acid, Methyl Ester

8. Methyl 3,4,5-trimethoxy Benzoate

9. Qfp1lsc7tk

10. Methyl Gallate Trimethyl Ether

11. Nsc-16955

12. Unii-qfp1lsc7tk

13. Einecs 217-629-3

14. Nsc 16955

15. Brn 2218156

16. Ai3-21154

17. Trimethoprim Ep Impurity H

18. Trimethylgallicacidmethylester

19. 4-10-00-01999 (beilstein Handbook Reference)

20. Methyl 3,5-trimethoxybenzoate

21. Schembl211747

22. Chembl1651039

23. Dtxsid0062058

24. Zinc57165

25. Chebi:192678

26. Amy22196

27. Bcp18705

28. Hy-n2044

29. Nsc16955

30. 3,4,5-trimethoxybenzoic Acid Methyl

31. Bbl009653

32. Mfcd00008431

33. S3863

34. Stk401656

35. Akos003283901

36. Ccg-266765

37. 3,5-trimethoxybenzoic Acid Methyl Ester

38. Methyl 3,4,5-trimethoxybenzoate, 98%

39. 3,5-trimethoxybenzoic Acid, Methyl Ester

40. Ac-11227

41. Ac-34705

42. As-60488

43. Benzoic Acid,4,5-trimethoxy-, Methyl Ester

44. Cs-0018534

45. Ft-0614163

46. T1092

47. Trimethoprim Impurity H [ep Impurity]

48. D70529

49. Ac-907/25014289

50. 3,4,5-trimethoxy Benzoic Acid Methyl Ester

51. Trimebutine Maleate Impurity C [ep Impurity]

52. W-107730

53. Q27287238

54. F0001-0689

55. 3,4,5-trimethoxybenzoic Acid Methyl Ester; Methyl Eudesmate; Methyl Gallate Trimethyl Ether; Methyl Tri-o-methylgallatemethyl 3,4,5-trimethoxybenzoate; Trimethylgallic Acid Methyl Ester

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 226.23 g/mol
Molecular Formula C11H14O5
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass226.08412354 g/mol
Monoisotopic Mass226.08412354 g/mol
Topological Polar Surface Area54 Ų
Heavy Atom Count16
Formal Charge0
Complexity216
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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