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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 2694-54-4, Triallyl benzene-1,2,4-tricarboxylate, 1,2,4-benzenetricarboxylic acid, tri-2-propenyl ester, Trimellitic acid triallyl ester, 1,2,4-triallyl trimellitate, Triallyl 1,2,4-benzenetricarboxylate

Molecular Formula

C₁₈H₁₈O₆

Molecular Weight

330.3 g/mol

InChI Key

GRPURDFRFHUDSP-UHFFFAOYSA-N

FDA UNII

4MJD3RL023

1 2D Structure

Triallyl Trimellitate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tris(prop-2-enyl) benzene-1,2,4-tricarboxylate

2.1.2 InChI

InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2

2.1.3 InChI Key

GRPURDFRFHUDSP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C=CCOC(=O)C1=CC(=C(C=C1)C(=O)OCC=C)C(=O)OCC=C

2.2 Other Identifiers

2.2.1 UNII

4MJD3RL023

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2694-54-4

2. Triallyl Benzene-1,2,4-tricarboxylate

3. 1,2,4-benzenetricarboxylic Acid, Tri-2-propenyl Ester

4. Trimellitic Acid Triallyl Ester

5. 1,2,4-triallyl Trimellitate

6. Triallyl 1,2,4-benzenetricarboxylate

7. Tris(prop-2-enyl) Benzene-1,2,4-tricarboxylate

8. 4mjd3rl023

9. 1,2,4-benzenetricarboxylic Acid, 1,2,4-tri-2-propen-1-yl Ester

10. 1,2,4-benzenetricarboxylic Acid, Triallyl Ester

11. Triam 705

12. 1,2,4-benzenetricarboxylic Acid, 1,2,4-tri-2-propen-1-yl Ester, Homopolymer

13. 29323-03-3

14. Einecs 220-264-2

15. Unii-4mjd3rl023

16. Tri-2-propenyl 1,2,4-benzenetricarboxylate

17. Triallyl Trimellite

18. Dsstox_cid_24901

19. Dsstox_rid_80572

20. Dsstox_gsid_44901

21. Schembl48751

22. Chembl3185572

23. Dtxsid4044901

24. Caa69454

25. Zinc1841098

26. Tox21_301788

27. Mfcd00080653

28. Triallylbenzene-1,2,4-tricarboxylate

29. Akos024462350

30. Ds-7411

31. Ncgc00256258-01

32. Cas-2694-54-4

33. Db-025078

34. Cs-0157983

35. Ft-0688203

36. D82090

37. Q27260131

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₈O₆
Molecular Weight	330.3 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	330.11033829 g/mol
Monoisotopic Mass	330.11033829 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	496
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