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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 57081-00-2, Benzoic acid, 4-hydroxy-2-methyl-, ethyl ester, Ethyl 4-hydroxy-2-methyl-benzoate, Schembl1656743, Ethyl4-hydroxy-2-methylbenzoate, Dtxsid60538117
    Molecular Formula
    C10H12O3
    Molecular Weight
    180.20  g/mol
    InChI Key
    KPFPCGFKQNSWSQ-UHFFFAOYSA-N
    CAS 57081-00-2
    1 2D Structure

    CAS 57081-00-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 4-hydroxy-2-methylbenzoate
    2.1.2 InChI
    InChI=1S/C10H12O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h4-6,11H,3H2,1-2H3
    2.1.3 InChI Key
    KPFPCGFKQNSWSQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(C=C(C=C1)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 57081-00-2

    2. Benzoic Acid, 4-hydroxy-2-methyl-, Ethyl Ester

    3. Ethyl 4-hydroxy-2-methyl-benzoate

    4. Schembl1656743

    5. Ethyl4-hydroxy-2-methylbenzoate

    6. Dtxsid60538117

    7. 3-methyl-4-(ethoxycarbonyl)phenol

    8. Bcp24577

    9. Mfcd12025348

    10. Zinc44606178

    11. Akos022640500

    12. Bs-50875

    13. 4-hydroxy-2-methyl-benzoic Acid Ethyl Ester

    14. Cs-0189049

    15. E85355

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 180.20 g/mol
    Molecular Formula C10H12O3
    XLogP32.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass180.078644241 g/mol
    Monoisotopic Mass180.078644241 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity179
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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