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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: 6443-69-2, 1,2,3-trimethoxy-5-methylbenzene, Benzene, 1,2,3-trimethoxy-5-methyl-, 1,2,3-trimethoxy-5-methyl-benzene, Toluene, 3,4,5-trimethoxy-, Chembl156710

Molecular Formula

C₁₀H₁₄O₃

Molecular Weight

182.22 g/mol

InChI Key

KCIZTNZGSBSSRM-UHFFFAOYSA-N

1 2D Structure

3,4,5-Trimethoxytoluene

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,3-trimethoxy-5-methylbenzene

2.1.2 InChI

InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3

2.1.3 InChI Key

KCIZTNZGSBSSRM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C(=C1)OC)OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6443-69-2

2. 1,2,3-trimethoxy-5-methylbenzene

3. Benzene, 1,2,3-trimethoxy-5-methyl-

4. 1,2,3-trimethoxy-5-methyl-benzene

5. Toluene, 3,4,5-trimethoxy-

6. Chembl156710

7. Chebi:81354

8. Mfcd00008397

9. 5-methylpyrogallol Trimethyl Ether

10. Einecs 229-239-0

11. 3,4,5-trimethoxy-toluene

12. Ec 229-239-0

13. 3,4,5-trimethoxy Toluene

14. Schembl171116

15. Dtxsid80214683

16. 3,4,5-trimethoxytoluene, 97%

17. Zinc391984

18. 5-methyl-1,2,3-trimethoxybenzene

19. Amy18065

20. Bdbm50008538

21. Akos000121615

22. Benzene, 5-methyl-1,2,3-trimethoxy

23. Ac-4356

24. Cs-w017113

25. As-57893

26. Sy030334

27. Db-021836

28. Ft-0614155

29. T1236

30. C17822

31. D70896

32. A834752

33. W-104840

34. Q27155292

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄O₃
Molecular Weight	182.22 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	182.094294304 g/mol
Monoisotopic Mass	182.094294304 g/mol
Topological Polar Surface Area	27.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	135
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

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3,4,5-Trimethoxytoluene

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