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    EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

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    Bora Pharmaceuticals- Making success more certain.

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    Polfa Tarchomin is a leading Polish pharmaceutical company with 200 year tradition in manufacture and sale of pharmaceutical products.

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    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

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    Axplora- The partner of choice for complex APIs.

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    Fareva is a one-stop-shop for API/HPAPI, OSD & Sterile products, is USFDA, EMA and PMDA-inspected and has multiple NDA & ANDA filings.

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    Chemistry

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    Also known as: Cinnamyl 3-oxobutanoate, 57582-46-4, Einecs 260-826-4, [(e)-3-phenylprop-2-enyl] 3-oxobutanoate, (e)-cinnamyl3-oxobutanoate, 3-oxobutyric acid cinnamyl ester
    Molecular Formula
    C13H14O3
    Molecular Weight
    218.25  g/mol
    InChI Key
    BDCAQAAKRKWXFW-VMPITWQZSA-N
    57582-46-4
    1 2D Structure

    57582-46-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(E)-3-phenylprop-2-enyl] 3-oxobutanoate
    2.1.2 InChI
    InChI=1S/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3/b8-5+
    2.1.3 InChI Key
    BDCAQAAKRKWXFW-VMPITWQZSA-N
    2.1.4 Canonical SMILES
    CC(=O)CC(=O)OCC=CC1=CC=CC=C1
    2.1.5 Isomeric SMILES
    CC(=O)CC(=O)OC/C=C/C1=CC=CC=C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Cinnamyl 3-oxobutanoate

    2. 57582-46-4

    3. Einecs 260-826-4

    4. [(e)-3-phenylprop-2-enyl] 3-oxobutanoate

    5. (e)-cinnamyl3-oxobutanoate

    6. 3-oxobutyric Acid Cinnamyl Ester

    7. 3-phenyl-2-propenyl-3-oxobutanoate

    8. Akos015901653

    9. Acetoacetic Acid 3-phenyl-2-propenyl Ester

    10. Butanoic Acid, 3-oxo-, 3-phenyl-2-propenyl Ester

    11. (2e)-3-phenylprop-2-en-1-yl 3-oxobutanoate

    2.3 Create Date
    2006-05-04
    3 Chemical and Physical Properties
    Molecular Weight 218.25 g/mol
    Molecular Formula C13H14O3
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area43.4
    Heavy Atom Count16
    Formal Charge0
    Complexity262
    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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