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    Methyl Isovalerate

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 40Xls

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    2D Structure
    Also known as: Methyl 3-methylbutanoate, 556-24-1, Methyl isopentanoate, Butanoic acid, 3-methyl-, methyl ester, Methyl 3-methylbutyrate, Isovaleric acid, methyl ester
    Molecular Formula
    C6H12O2
    Molecular Weight
    116.16  g/mol
    InChI Key
    OQAGVSWESNCJJT-UHFFFAOYSA-N
    FDA UNII
    QPS4788198
    methyl isovalerate is a natural product found in Thymus zygioides, Thymus longicaulis, and Origanum minutiflorum with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3-methylbutanoate
    2.1.2 InChI
    InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
    2.1.3 InChI Key
    OQAGVSWESNCJJT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    QPS4788198
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Methyl 3-methylbutanoate

    2. 556-24-1

    3. Methyl Isopentanoate

    4. Butanoic Acid, 3-methyl-, Methyl Ester

    5. Methyl 3-methylbutyrate

    6. Isovaleric Acid, Methyl Ester

    7. Methyl Isovalerianate

    8. Fema No. 2753

    9. Methylisovalerate

    10. 3-methylbutanoic Acid Methyl Ester

    11. Isovaleric Acid Methyl Ester

    12. 3-methyl-butanoic Acid Methyl Ester

    13. Qps4788198

    14. Methyl Isovalerate (natural)

    15. Einecs 209-117-3

    16. Un2400

    17. Brn 1699922

    18. Isopentanoic Acid Methyl Ester

    19. Unii-qps4788198

    20. Methyl Iso-valerate

    21. Methyl 3-methyl Butanoate

    22. Isovaleric Acid-methyl Ester

    23. 3-methylbutanoic Acid Methyl

    24. Methyl Isovalerate [un2400] [flammable Liquid]

    25. 4-02-00-00897 (beilstein Handbook Reference)

    26. Schembl112862

    27. Methyl Isovalerate [mi]

    28. Dtxsid5060300

    29. Methyl Isovalerate [fcc]

    30. Chebi:89832

    31. Fema 2753

    32. Methyl Isovalerate [fhfi]

    33. Methyl Isovalerate, >=99%, Fg

    34. Zinc391144

    35. 3-methyl-butyric Acid Methyl Ester

    36. Bbl011395

    37. Lmfa07010950

    38. Mfcd00042866

    39. Stl146498

    40. Akos005721109

    41. Methyl Isovalerate, >=98.0% (gc)

    42. Methyl Isovalerate, Analytical Standard

    43. Un 2400

    44. As-40996

    45. Db-003722

    46. Ft-0627534

    47. I0198

    48. Methyl Isovalerate [un2400] [flammable Liquid]

    49. Q27162017

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 116.16 g/mol
    Molecular Formula C6H12O2
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass116.083729621 g/mol
    Monoisotopic Mass116.083729621 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity76.6
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1