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    CAS 287471-30-1

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    CAS 287471-30-1
    Also known as: 126764-17-8, 1-chloro-6,6-dimethyl-2-heptene-4-yne, 287471-30-1, 1-chloro-6,6-dimethylhept-2-en-4-yne, 1-chloro-6,6-dimethyl-5-hept-2-en-4-ino, (e)-1-chloro-6,6-dimethylhept-2-en-4-yne
    Molecular Formula
    C9H13Cl
    Molecular Weight
    156.65  g/mol
    InChI Key
    ZIXABMZBMHDFEZ-GQCTYLIASA-N
    1 2D Structure

    CAS 287471-30-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-1-chloro-6,6-dimethylhept-2-en-4-yne
    2.1.2 InChI
    InChI=1S/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+
    2.1.3 InChI Key
    ZIXABMZBMHDFEZ-GQCTYLIASA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C#CC=CCCl
    2.1.5 Isomeric SMILES
    CC(C)(C)C#C/C=C/CCl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 126764-17-8

    2. 1-chloro-6,6-dimethyl-2-heptene-4-yne

    3. 287471-30-1

    4. 1-chloro-6,6-dimethylhept-2-en-4-yne

    5. 1-chloro-6,6-dimethyl-5-hept-2-en-4-ino

    6. (e)-1-chloro-6,6-dimethylhept-2-en-4-yne

    7. 2-hepten-4-yne, 1-chloro-6,6-dimethyl-, (2e)-

    8. 1-chloro-6,6-dimethyl-2-ene-4-yne-heptane

    9. (2e)-1-chloro-6,6-dimethylhept-2-en-4-yne

    10. 1-chloro-6,6-dimethyl-2-heptene-4-yne (90:10 E:z)

    11. Mfcd04039160

    12. 1-chloro-6,6-dimethyl-2-hepten-4-yn

    13. (2e)-1-chloro-6,6-dimethyl-2-hepten-4-yne

    14. 1-chloro-6,6-dimethyl-2-heptene-4-yne, Mainly Trans

    15. Schembl2768857

    16. Zixabmzbmhdfez-gqctyliasa-n

    17. Am715

    18. Bcp28323

    19. Akos006222561

    20. Akos025149293

    21. Cs-w017984

    22. As-13197

    23. 1-chloro-6,6-dime-thyl-2-hepten-4-yne

    24. Trans 1-chloro-6,6-dimethyl-2-hepten-4-yne

    25. (e)-1-chloro-6,6-dimethyl-2-heptene-4-yne

    26. D70849

    27. Ec 700-081-9

    28. En300-7372491

    29. A889369

    30. J-500734

    31. Q-200119

    32. Trans-1-chloro-6,6-dimethyl-2-heptene-4-yne

    33. 8-methyl-4-oxo-4h-pyrido[1,2-a]pyrimidine-3-carboxylicacid

    34. Trans-1-chloro-6,6-dimethyl-2-heptene-4-yne; 1-chloro-6,6-dimethyl-2-heptene-4-yne; 1-chloro-6,6-dimethyl-5-hept-2-en-4-ino;1-chloro-6,6-dimethyl-2-heptene-4-yne, Mainly Trans

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 156.65 g/mol
    Molecular Formula C9H13Cl
    XLogP33.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count0
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area0
    Heavy Atom Count10
    Formal Charge0
    Complexity170
    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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