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    Chemistry

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    Also known as: 69788-75-6, Veratric acid 4-chlorobutyl ester, P793vs3c3d, Benzoic acid, 3,4-dimethoxy-, 4-chlorobutyl ester, 4-chlorobutyl veratrate, 4-chlorobutyl3,4-dimethoxybenzoate
    Molecular Formula
    C13H17ClO4
    Molecular Weight
    272.72  g/mol
    InChI Key
    VDKIZIBOFDIQRW-UHFFFAOYSA-N
    FDA UNII
    P793VS3C3D
    CAS 69788-75-6
    1 2D Structure

    CAS 69788-75-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chlorobutyl 3,4-dimethoxybenzoate
    2.1.2 InChI
    InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
    2.1.3 InChI Key
    VDKIZIBOFDIQRW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)C(=O)OCCCCCl)OC
    2.2 Other Identifiers
    2.2.1 UNII
    P793VS3C3D
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 69788-75-6

    2. Veratric Acid 4-chlorobutyl Ester

    3. P793vs3c3d

    4. Benzoic Acid, 3,4-dimethoxy-, 4-chlorobutyl Ester

    5. 4-chlorobutyl Veratrate

    6. 4-chlorobutyl3,4-dimethoxybenzoate

    7. 3,4-dimethoxybenzoic Acid 4-chlorobutyl Ester

    8. Ec 410-950-1

    9. Unii-p793vs3c3d

    10. Schembl11493970

    11. Dtxsid70511279

    12. Zinc15119266

    13. Akos015999531

    14. A866748

    15. J-515146

    16. Mebeverine Hydrochloride Impurity E [ep Impurity]

    2.4 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 272.72 g/mol
    Molecular Formula C13H17ClO4
    XLogP33.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass272.0815367 g/mol
    Monoisotopic Mass272.0815367 g/mol
    Topological Polar Surface Area44.8 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity247
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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