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    Technical details about CAS 54757-47-0, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 54757-47-0

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    2D Structure
    1. Also known as: 54757-47-0, 62924-31-6, 4-(4-methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one, (e)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one, (e)-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one, 4-(4-methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one
    Molecular Formula
    C14H18O2
    Molecular Weight
    218.29  g/mol
    InChI Key
    NMRRLIHKRCVLLQ-VOTSOKGWSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one
    2.1.2 InChI
    InChI=1S/C14H18O2/c1-9-8-14(16-5)12(4)11(3)13(9)7-6-10(2)15/h6-8H,1-5H3/b7-6+
    2.1.3 InChI Key
    NMRRLIHKRCVLLQ-VOTSOKGWSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C(=C1C=CC(=O)C)C)C)OC
    2.1.5 Isomeric SMILES
    CC1=CC(=C(C(=C1/C=C/C(=O)C)C)C)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 54757-47-0

    2. 62924-31-6

    3. 4-(4-methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one

    4. (e)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one

    5. (e)-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

    6. 4-(4-methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one

    7. Einecs 263-760-4

    8. 4-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

    9. Schembl10753117

    10. (e)-4-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

    11. (3e)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one

    12. Dtxsid701197726

    13. Zinc235432

    14. Mfcd00449197

    15. Stl372779

    16. Akos000560110

    17. Ac-8395

    18. As-10567

    19. Cs-0160979

    20. C75570

    21. Ab00076006-01

    22. A918191

    23. (3e)-4-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

    24. (e)-4-(4-methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one

    25. 3-buten-2-one, 4-(4-methoxy-2,3,6-trimethylphenyl)-, (e)-

    2.3 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 218.29 g/mol
    Molecular Formula C14H18O2
    XLogP33.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass218.130679813 g/mol
    Monoisotopic Mass218.130679813 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity270
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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