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    Triallyl Trimellitate

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 330.3 g/mol
    Molecular Formula C18H18O6
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count12
    Exact Mass330.11033829 g/mol
    Monoisotopic Mass330.11033829 g/mol
    Topological Polar Surface Area78.9 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity496
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1