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    Isooctyl Acrylate

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
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    2D Structure
    Also known as: 6-methylheptyl acrylate, 29590-42-9, 6-methylheptyl prop-2-enoate, Iso-octyl acrylate, 2-propenoic acid, isooctyl ester, 54774-91-3
    Molecular Formula
    C11H20O2
    Molecular Weight
    184.27  g/mol
    InChI Key
    DXPPIEDUBFUSEZ-UHFFFAOYSA-N
    FDA UNII
    GU1V16S82F
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-methylheptyl prop-2-enoate
    2.1.2 InChI
    InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3
    2.1.3 InChI Key
    DXPPIEDUBFUSEZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CCCCCOC(=O)C=C
    2.2 Other Identifiers
    2.2.1 UNII
    GU1V16S82F
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ioa

    2.3.2 Depositor-Supplied Synonyms

    1. 6-methylheptyl Acrylate

    2. 29590-42-9

    3. 6-methylheptyl Prop-2-enoate

    4. Iso-octyl Acrylate

    5. 2-propenoic Acid, Isooctyl Ester

    6. 54774-91-3

    7. Isooctylacrylate

    8. Isooctyl Acrylate Monomer

    9. Acrylic Acid, Isooctyl Ester

    10. 2-propenoic Acid, 6-methylheptyl Ester

    11. Gu1v16s82f

    12. Dsstox_cid_7955

    13. Dsstox_rid_78622

    14. Dsstox_gsid_27955

    15. Cas-29590-42-9

    16. Ccris 4352

    17. 6-methylheptylacrylate

    18. Einecs 249-707-8

    19. Unii-gu1v16s82f

    20. Ai3-28217

    21. 6-methylheptyl Acrylate #

    22. Ec 249-707-8

    23. 6-methylheptyl 2-propenoate

    24. Schembl25950

    25. Isooctyl Acrylate [ii]

    26. Chembl1877930

    27. Dtxsid00274047

    28. Zinc2571995

    29. Tox21_202346

    30. Tox21_300399

    31. Mfcd00080602

    32. 2-propenoic Acid 6-methylheptyl Ester

    33. Akos015907784

    34. Ncgc00164180-01

    35. Ncgc00164180-02

    36. Ncgc00164180-03

    37. Ncgc00254483-01

    38. Ncgc00259895-01

    39. Bs-47595

    40. Ft-0653945

    41. F76157

    42. A819971

    43. J-017576

    44. J-521558

    45. Q27279281

    46. Isooctyl Acrylate, Contains 75-125 Ppm Monomethyl Ether Hydroquinone As Inhibitor, >90%

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 184.27 g/mol
    Molecular Formula C11H20O2
    XLogP34.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count8
    Exact Mass184.146329876 g/mol
    Monoisotopic Mass184.146329876 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity150
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1