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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: (2s)-2-(benzyloxy)pentan-3-one, 132489-34-0, (r)-2-benzyloxy-3-pentanone, Benzyloxy-3-pentanone, Schembl8827334, Akos014197677
    Molecular Formula
    C12H16O2
    Molecular Weight
    192.25  g/mol
    InChI Key
    DEOOBELFQJXOAE-UHFFFAOYSA-N
    CAS 132489-34-0
    1 2D Structure

    CAS 132489-34-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-phenylmethoxypentan-3-one
    2.1.2 InChI
    InChI=1S/C12H16O2/c1-3-12(13)10(2)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
    2.1.3 InChI Key
    DEOOBELFQJXOAE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(=O)C(C)OCC1=CC=CC=C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. (2s)-2-(benzyloxy)pentan-3-one

    2. 132489-34-0

    3. (r)-2-benzyloxy-3-pentanone

    4. Benzyloxy-3-pentanone

    5. Schembl8827334

    6. Akos014197677

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 192.25 g/mol
    Molecular Formula C12H16O2
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass192.115029749 g/mol
    Monoisotopic Mass192.115029749 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity171
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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