3,4,5-Trimethoxybenzaldehyde

Synopsis, Chemistry

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Also known as: 86-81-7, Benzaldehyde, 3,4,5-trimethoxy-, Mfcd00003364, 3,4,5-trimethoxy benzaldehyde, 3,4,5-trimethoxy-benzaldehyde, Wl86yd76n6

Molecular Formula

C₁₀H₁₂O₄

Molecular Weight

196.20 g/mol

InChI Key

OPHQOIGEOHXOGX-UHFFFAOYSA-N

FDA UNII

WL86YD76N6

3,4,5-trimethoxybenzaldehyde is a natural product found in Zanthoxylum ailanthoides, Cassia grandis, and Piper solmsianum with data available.

1 2D Structure

3,4,5-Trimethoxybenzaldehyde

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4,5-trimethoxybenzaldehyde

2.1.2 InChI

InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3

2.1.3 InChI Key

OPHQOIGEOHXOGX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C=O

2.2 Other Identifiers

2.2.1 UNII

WL86YD76N6

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 86-81-7

2. Benzaldehyde, 3,4,5-trimethoxy-

3. Mfcd00003364

4. 3,4,5-trimethoxy Benzaldehyde

5. 3,4,5-trimethoxy-benzaldehyde

6. Wl86yd76n6

7. Nsc-16692

8. Einecs 201-701-6

9. Nsc 16692

10. Brn 0395163

11. Unii-wl86yd76n6

12. Benzaldehyde,3,4,5-trimethoxy-

13. Ai3-36673

14. Nsc16692

15. Trimethoprim Intermediates

16. 3,5-trimethoxybenzaldehyde

17. Schembl96635

18. 3,4,5 Trimethoxybenzaldehyde

19. 4-08-00-02719 (beilstein Handbook Reference)

20. 3,4,5 -trimethoxybenzaldehyde

21. 3,4,5,-trimethoxybenzaldehyde

22. Chembl3577781

23. Dtxsid4058948

24. 3, 4, 5-trimethoxybenzaldehyde

25. 3,4,5,-trimethoxy Benzaldehyde

26. 3, 4, 5-trimethoxy-benzaldehyde

27. Bcp30525

28. Str03224

29. Zinc2504375

30. 3,4,5-trimethoxybenzoic Acid,(s)

31. Ac7996

32. Bbl007764

33. Nsc778227

34. Stk498479

35. 3,4,5-trimethoxybenzaldehyde, 98%

36. Akos000118928

37. Ccg-231504

38. Cs-w010602

39. Hy-w009886

40. Nsc-778227

41. Ac-11732

42. Sy010811

43. Db-056953

44. Ft-0614154

45. Ft-0675584

46. Ft-0675585

47. T0059

48. A841837

49. W-104057

50. Q15634093

51. 3,4,5-trimethoxybenzaldehyde, Purum, >=98.0% (hplc)

52. F3099-6595

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₄
Molecular Weight	196.20 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
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	44.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	169
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