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    CAS 57556-31-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 57556-31-7, Benzoic acid, 4-hydroxy-2-methyl-, methyl ester, 4-hydroxy-2-methyl-benzoic acid methyl ester, Methyl 2-methyl-4-hydroxybenzoate, Mfcd09752667, Schembl131661
    Molecular Formula
    C9H10O3
    Molecular Weight
    166.17  g/mol
    InChI Key
    FINKSGWSBJRISB-UHFFFAOYSA-N
    methyl 4-hydroxy-2-methylbenzoate is a natural product found in Talaromyces pinophilus and Liriodendron tulipifera with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-hydroxy-2-methylbenzoate
    2.1.2 InChI
    InChI=1S/C9H10O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5,10H,1-2H3
    2.1.3 InChI Key
    FINKSGWSBJRISB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)O)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 57556-31-7

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

    3. 4-hydroxy-2-methyl-benzoic Acid Methyl Ester

    4. Methyl 2-methyl-4-hydroxybenzoate

    5. Mfcd09752667

    6. Schembl131661

    7. Methyl4-hydroxy-2-methylbenzoate

    8. Dtxsid70493405

    9. Amy41964

    10. Bcp24536

    11. Zinc39212859

    12. Methyl-4-hydroxybenzoesauremethylester

    13. Akos006327533

    14. Da-18181

    15. Ds-13859

    16. Sy108877

    17. 4-hydroxy-2-methylbenzoic Acid Methyl Ester

    18. 2-methyl-4-hydroxybenzoic Acid Methyl Ester

    19. Cs-0038132

    20. Ft-0725801

    21. 4-hydroxy-2-methyl Benzoic Acid Methyl Ester

    22. W11074

    23. Cis,cis-1,3,5-cyclohexanetrioldihydrate

    24. Ae-562/43459973

    25. Z1527458985

    2.3 Create Date
    2007-02-07
    3 Chemical and Physical Properties
    Molecular Weight 166.17 g/mol
    Molecular Formula C9H10O3
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass166.062994177 g/mol
    Monoisotopic Mass166.062994177 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity167
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1