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    CAS 91342-74-4

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    CAS 91342-74-4
    Also known as: 91342-74-4, 3-[(dimethylamino)methyl]-5-methylhexan-2-one, 3-(n,n-dimethylaminomethyl)-5-methyl-2-hexanone, 3-dimethylaminomethyl-5-methyl-hexan-2-one, 3-((dimethylamino)methyl)-5-methyl-hexan-2-one, 3-[(dimethylamino)methyl]-5-methyl-hexan-2-one
    Molecular Formula
    C10H21NO
    Molecular Weight
    171.28  g/mol
    InChI Key
    QCDJYGZCMGEQNF-UHFFFAOYSA-N
    1 2D Structure

    CAS 91342-74-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(dimethylamino)methyl]-5-methylhexan-2-one
    2.1.2 InChI
    InChI=1S/C10H21NO/c1-8(2)6-10(9(3)12)7-11(4)5/h8,10H,6-7H2,1-5H3
    2.1.3 InChI Key
    QCDJYGZCMGEQNF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(CN(C)C)C(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 91342-74-4

    2. 3-[(dimethylamino)methyl]-5-methylhexan-2-one

    3. 3-(n,n-dimethylaminomethyl)-5-methyl-2-hexanone

    4. 3-dimethylaminomethyl-5-methyl-hexan-2-one

    5. 3-((dimethylamino)methyl)-5-methyl-hexan-2-one

    6. 3-[(dimethylamino)methyl]-5-methyl-hexan-2-one

    7. 3-(dimethylaminomethyl)-5-methyl-2-hexanone

    8. 3-dimethylaminomethyl-5-methylhexan-2-one

    9. Unii-abf5vhy44n

    10. Abf5vhy44n

    11. Schembl234393

    12. Dtxsid50697484

    13. Bcp20525

    14. Mfcd22683881

    15. As-19972

    16. Db-098993

    17. Cs-0023418

    18. Ft-0774668

    19. 3-((dimethylamino)methyl)-5-methyl-2-hexanone

    20. 3-[(dimethylamino)methy]-5-methylhexan-2-one

    21. F20654

    22. 2-hexanone, 3-((dimethylamino)methyl)-5-methyl-

    23. A860529

    24. 3-((dimethylamino)methyl)-5-methylhexan-2-one;3-(dimethylaminomethyl)-5-methyl-2-hexanone

    2.3 Create Date
    2011-10-30
    3 Chemical and Physical Properties
    Molecular Weight 171.28 g/mol
    Molecular Formula C10H21NO
    XLogP31.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass171.162314293 g/mol
    Monoisotopic Mass171.162314293 g/mol
    Topological Polar Surface Area20.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity141
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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