CAS 634-36-6

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Also known as: 634-36-6, Pyrogallol trimethyl ether, Benzene, trimethoxy-, Benzene, 1,2,3-trimethoxy-, Tri-o-methylpyrogallol, Trimethoxybenzene

Molecular Formula

C₉H₁₂O₃

Molecular Weight

168.19 g/mol

InChI Key

CRUILBNAQILVHZ-UHFFFAOYSA-N

FDA UNII

MRE1O894FG

1,2,3-trimethoxybenzene is a natural product found in Tetrapanax papyrifer with data available.

1 2D Structure

CAS 634-36-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,3-trimethoxybenzene

2.1.2 InChI

InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3

2.1.3 InChI Key

CRUILBNAQILVHZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C(=CC=C1)OC)OC

2.2 Other Identifiers

2.2.1 UNII

MRE1O894FG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,2,3-tmb

2.3.2 Depositor-Supplied Synonyms

1. 634-36-6

2. Pyrogallol Trimethyl Ether

3. Benzene, Trimethoxy-

4. Benzene, 1,2,3-trimethoxy-

5. Tri-o-methylpyrogallol

6. Trimethoxybenzene

7. 1,2,3-trimethoxy Benzene

8. 1,2,3-trimethoxybenzen

9. Mfcd00008358

10. 1,2,3-trimethoxy-benzene

11. Mre1o894fg

12. Nsc-10124

13. Methylsyringol (van)

14. Unii-mre1o894fg

15. Einecs 211-207-2

16. Nsc 10124

17. 1,3-trimethoxybenzene

18. Ai3-02077

19. 2,3,4-trimethoxybenzene

20. 1.2.3-trimethoxybenzene

21. Bmse010218

22. Cambridge Id 5108143

23. Schembl151213

24. Dtxsid1060899

25. Chebi:86529

26. Cruilbnaqilvhz-uhfffaoysa-

27. 1,2,3-trimethoxybenzene, 98%

28. Hms1577e02

29. Zinc152503

30. Bcp33591

31. Nsc10124

32. Stk499049

33. Akos000120025

34. Cs-w017808

35. Hy-w017092

36. As-12689

37. Sy036393

38. Db-003154

39. Ft-0606231

40. T1102

41. D70961

42. 634t366

43. A834379

44. Ah-034/32464032

45. Q-200055

46. Pyrogallol Trimethyl Ether;benzene, 1,2,3-trimethoxy-

47. Q27159216

48. F0001-1721

49. Z955123676

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂O₃
Molecular Weight	168.19 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	168.078644241 g/mol
Monoisotopic Mass	168.078644241 g/mol
Topological Polar Surface Area	27.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	115
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