CAS 1916-07-0

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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

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 Formula	C₁₁H₁₄O₅
Molecular Weight	226.23 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	226.08412354 g/mol
Monoisotopic Mass	226.08412354 g/mol
Topological Polar Surface Area	54 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	216
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