CAS_1136-86-3

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Also known as: 1136-86-3, 1-(3,4,5-trimethoxyphenyl)ethanone, 3,4,5-trimethoxyacetophenone, Ethanone, 1-(3,4,5-trimethoxyphenyl)-, Mfcd00008738, 1-(3,4,5-trimethoxyphenyl)ethan-1-one

Molecular Formula

C₁₁H₁₄O₄

Molecular Weight

210.23 g/mol

InChI Key

VUGQIIQFXCXZJU-UHFFFAOYSA-N

FDA UNII

35KU75558G

1 2D Structure

CAS 1136-86-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3,4,5-trimethoxyphenyl)ethanone

2.1.2 InChI

InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3

2.1.3 InChI Key

VUGQIIQFXCXZJU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC(=C(C(=C1)OC)OC)OC

2.2 Other Identifiers

2.2.1 UNII

35KU75558G

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3',4',5'-tma

2.3.2 Depositor-Supplied Synonyms

1. 1136-86-3

2. 1-(3,4,5-trimethoxyphenyl)ethanone

3. 3,4,5-trimethoxyacetophenone

4. Ethanone, 1-(3,4,5-trimethoxyphenyl)-

5. Mfcd00008738

6. 1-(3,4,5-trimethoxyphenyl)ethan-1-one

7. Nsc-30099

8. 35ku75558g

9. (3,4,5-trimethoxy)acetophenone

10. Einecs 214-501-9

11. Nsc 30099

12. Zinc00057170

13. Bmse010088

14. (3,5-trimethoxy)acetophenone

15. Schembl290542

16. Unii-35ku75558g

17. Bdbm81968

18. Chebi:86547

19. Zinc57170

20. Dtxsid30150481

21. Act07863

22. Nsc30099

23. 3,4,5-trimethoxy-1-acetyl Benzene

24. Bbl034657

25. Stl415950

26. Acetophenone, 3',4',5'-trimethoxy

27. Akos000119391

28. Tma,3,4,5-

29. 1-(3,4,5-trimethoxyphenyl)ethanone #

30. 1-(3,4,5-trimethoxyphenyl)-1-ethanone

31. 3',4',5'-trimethoxyacetophenone, 98%

32. Ac-23726

33. As-48162

34. Sy049790

35. Cas_1136-86-3

36. Db-022819

37. Am20080566

38. Cs-0075988

39. Ft-0614156

40. T0898

41. F19548

42. A803082

43. Sr-01000039809

44. J-003003

45. Sr-01000039809-1

46. Q27159233

47. Z56889007

48. F0850-6776

49. 3 Inverted Exclamation Mark ,4 Inverted Exclamation Mark ,5 Inverted Exclamation Mark -trimethoxyacetophenone

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄O₄
Molecular Weight	210.23 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	210.08920892 g/mol
Monoisotopic Mass	210.08920892 g/mol
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	203
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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