CAS 613-03-6

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Also known as: 613-03-6, Benzene-1,2,4-triyl triacetate, 1,2,4-benzenetriacetate, Hydroxyhydroquinone triacetate, 1,2,4-benzenetriol, triacetate, 2-hydroxyhydroquinone triacetate

Molecular Formula

C₁₂H₁₂O₆

Molecular Weight

252.22 g/mol

InChI Key

AESFGSJWSUZRGW-UHFFFAOYSA-N

FDA UNII

903T7H7CP1

1 2D Structure

CAS 613-03-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3,4-diacetyloxyphenyl) acetate

2.1.2 InChI

InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3

2.1.3 InChI Key

AESFGSJWSUZRGW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OC1=CC(=C(C=C1)OC(=O)C)OC(=O)C

2.2 Other Identifiers

2.2.1 UNII

903T7H7CP1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 613-03-6

2. Benzene-1,2,4-triyl Triacetate

3. 1,2,4-benzenetriacetate

4. Hydroxyhydroquinone Triacetate

5. 1,2,4-benzenetriol, Triacetate

6. 2-hydroxyhydroquinone Triacetate

7. (3,4-diacetyloxyphenyl) Acetate

8. Triacetate D'hydroxyhydroquinone

9. 1,2,4-benzenetriol Triacetate

10. 2,4-bis(acetyloxy)phenyl Acetate

11. 1,2,4-tri-acetoxybenzene

12. 903t7h7cp1

13. Nsc-2149

14. Mfcd00008700

15. Pyrogallol A

16. Nsc 2149

17. Einecs 210-327-2

18. Brn 2138876

19. Triacetate D'hydroxyhydroquinone [french]

20. Unii-903t7h7cp1

21. Ai3-17879

22. 1,4-triacetoxybenzene

23. 1,2,4-triacetoxy- Benzene

24. 4-06-00-07342 (beilstein Handbook Reference)

25. (3,4-diacetoxyphenyl)acetate

26. 1,4-benzenetriol, Triacetate

27. Schembl1866980

28. (2,5-diacetyloxyphenyl) Acetate

29. Zinc56433

30. Dtxsid60873914

31. Nsc2149

32. 1,2,4-triacetoxybenzene, 97%

33. 2,4-bis(acetyloxy)phenyl Acetate #

34. Bbl002995

35. Stk380185

36. 2-hydroxyhydroquinone Triacete

37. Akos000121917

38. 1,2,4-benzenetriacetate [inci]

39. 1,2,4-benzenetriol, 1,2,4-triacetate

40. As-60166

41. Sy049375

42. Cs-0199182

43. Ft-0606244

44. T0976

45. 1,1-cyclohexanedicarboxylicaciddiethylester

46. A833150

47. Q27271276

48. Z1250132373

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂O₆
Molecular Weight	252.22 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	252.06338810 g/mol
Monoisotopic Mass	252.06338810 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	338
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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