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    CAS 585-74-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 585-74-0, 1-(m-tolyl)ethanone, 3-methylacetophenone, Ethanone, 1-(3-methylphenyl)-, M-methylacetophenone, 1-(3-methylphenyl)ethanone
    Molecular Formula
    C9H10O
    Molecular Weight
    134.17  g/mol
    InChI Key
    FSPSELPMWGWDRY-UHFFFAOYSA-N
    FDA UNII
    V3KL17Y68N
    3-methylacetophenone is a natural product found in Aspergillus candidus with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(3-methylphenyl)ethanone
    2.1.2 InChI
    InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
    2.1.3 InChI Key
    FSPSELPMWGWDRY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=CC=C1)C(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    V3KL17Y68N
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 585-74-0

    2. 1-(m-tolyl)ethanone

    3. 3-methylacetophenone

    4. Ethanone, 1-(3-methylphenyl)-

    5. M-methylacetophenone

    6. 1-(3-methylphenyl)ethanone

    7. Acetophenone, M-methyl-

    8. Acetophenone, 3'-methyl-

    9. 1-m-tolylethanone

    10. 1-m-tolyl-ethanone

    11. V3kl17y68n

    12. Mfcd00008742

    13. Nsc-46632

    14. Methyl M-tolyl Ketone

    15. 1-[3-methylphenyl]ethanone

    16. 1-(3-methylphenyl)ethan-1-one

    17. 3-acetyltoluene

    18. 1-(3-methylphenyl)-ethanone

    19. Unii-v3kl17y68n

    20. Einecs 209-561-8

    21. Nsc 46632

    22. 3'-methyl Acetophenone

    23. 3\'-methylacetophenone

    24. Schembl76212

    25. 3'-methylacetophenone, 98%

    26. Meta Methyl Acetophenone

    27. 1-(3-methylphenyl)ethanone #

    28. Dtxsid5074717

    29. Chebi:178621

    30. Act05733

    31. Nsc46632

    32. Zinc1678782

    33. Stl183829

    34. Akos009031466

    35. Ac-3644

    36. Cs-w013375

    37. Sy049547

    38. Db-053228

    39. Am20040783

    40. Ft-0616117

    41. M0191

    42. En300-20807

    43. 3 Inverted Exclamation Mark -methylacetophenone

    44. A19719

    45. W-105383

    46. Q27291491

    47. F0001-1527

    48. Z234895729

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 134.17 g/mol
    Molecular Formula C9H10O
    XLogP32.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass134.073164938 g/mol
    Monoisotopic Mass134.073164938 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity129
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1