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    4-Methoxy-2 3 6-Trimethylbenzaldehyde

    PharmaCompass
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    2D Structure
    Also known as: 54344-92-2, 4-methoxy-2,3,6-trimethyl-benzaldehyde, 2,3,6-trimethyl-p-anisaldehyde, Benzaldehyde, 4-methoxy-2,3,6-trimethyl-, Xa09sr3ji3, Unii-xa09sr3ji3
    Molecular Formula
    C11H14O2
    Molecular Weight
    178.23  g/mol
    InChI Key
    BTOFIDLWQJCUJG-UHFFFAOYSA-N
    FDA UNII
    XA09SR3JI3
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-methoxy-2,3,6-trimethylbenzaldehyde
    2.1.2 InChI
    InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3
    2.1.3 InChI Key
    BTOFIDLWQJCUJG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C(=C1C=O)C)C)OC
    2.2 Other Identifiers
    2.2.1 UNII
    XA09SR3JI3
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 54344-92-2

    2. 4-methoxy-2,3,6-trimethyl-benzaldehyde

    3. 2,3,6-trimethyl-p-anisaldehyde

    4. Benzaldehyde, 4-methoxy-2,3,6-trimethyl-

    5. Xa09sr3ji3

    6. Unii-xa09sr3ji3

    7. Einecs 259-117-2

    8. Schembl4551009

    9. 2,3,6-trimethyl-4-anisaldehyde

    10. Amy7368

    11. Dtxsid80202722

    12. Zinc342519

    13. Bbl025821

    14. Mfcd00456729

    15. Stl371935

    16. Akos000112602

    17. Ac-8400

    18. Ds-12701

    19. Db-071826

    20. Bb 0257558

    21. Cs-0153492

    22. Ft-0648266

    23. Ft-0671383

    24. M3002

    25. O11253

    26. 344m922

    27. A830114

    28. 4-methoxy-2,3,6-trimethyl-benzaldehyde, Aldrichcpr

    29. Q27293746

    2.4 Create Date
    2005-07-09
    3 Chemical and Physical Properties
    Molecular Weight 178.23 g/mol
    Molecular Formula C11H14O2
    XLogP32.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass178.099379685 g/mol
    Monoisotopic Mass178.099379685 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity179
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1