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    Methyl Benzoate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 4Xls

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    2D Structure
    Also known as: 93-58-3, Methylbenzoate, Benzoic acid, methyl ester, Benzoic acid methyl ester, Clorius, Niobe oil
    Molecular Formula
    C8H8O2
    Molecular Weight
    136.15  g/mol
    InChI Key
    QPJVMBTYPHYUOC-UHFFFAOYSA-N
    FDA UNII
    6618K1VJ9T
    methyl benzoate is a natural product found in Vitis rotundifolia, Lonicera japonica, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl benzoate
    2.1.2 InChI
    InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
    2.1.3 InChI Key
    QPJVMBTYPHYUOC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=CC=C1
    2.2 Other Identifiers
    2.2.1 UNII
    6618K1VJ9T
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 93-58-3

    2. Methylbenzoate

    3. Benzoic Acid, Methyl Ester

    4. Benzoic Acid Methyl Ester

    5. Clorius

    6. Niobe Oil

    7. Methyl Benzenecarboxylate

    8. Oil Of Niobe

    9. Essence Of Niobe

    10. Oniobe Oil

    11. Fema No. 2683

    12. Oxidate Le

    13. Nsc 9394

    14. Methylester Kyseliny Benzoove

    15. Methyl Ester Of Benzoic Acid

    16. Chebi:72775

    17. 6618k1vj9t

    18. Nsc-9394

    19. Dsstox_cid_5572

    20. Dsstox_rid_77836

    21. Dsstox_gsid_25572

    22. Methyl Benzoate (natural)

    23. Cas-93-58-3

    24. Ccris 5851

    25. Hsdb 5283

    26. Einecs 202-259-7

    27. Mfcd00008421

    28. Un2938

    29. Methylester Kyseliny Benzoove [czech]

    30. Unii-6618k1vj9t

    31. Ai3-00525

    32. Benzoic Acid Methyl

    33. Methyloxycarbonylbenzene

    34. Clorius-

    35. Benzoic Acid Methylester

    36. Methyl Benzoate, 99%

    37. Benzoic Acid-methyl Ester

    38. Wln: 1ovr

    39. Ec 202-259-7

    40. Schembl7200

    41. Methyl Benzoate [mi]

    42. Mls001050185

    43. Chembl16435

    44. Methyl Benzoate [fcc]

    45. Methyl Benzoate [fhfi]

    46. Methyl Benzoate [hsdb]

    47. Methyl Benzoate [inci]

    48. Schembl4790973

    49. Dtxsid5025572

    50. Schembl10330498

    51. Nsc9394

    52. Methyl Benzoate, >=99% (gc)

    53. Zinc156868

    54. Act10969

    55. Methyl Benzoate, Analytical Standard

    56. Tox21_201832

    57. Tox21_303198

    58. Bbl010502

    59. Stk021498

    60. Akos000120640

    61. Methyl Benzoate, >=98%, Fcc, Fg

    62. At34734

    63. Un 2938

    64. Methyl Benzoate, For Synthesis, 98.0%

    65. Ncgc00091665-01

    66. Ncgc00091665-02

    67. Ncgc00256939-01

    68. Ncgc00259381-01

    69. Bp-31073

    70. Smr001216584

    71. Vs-02533

    72. B0074

    73. Ft-0622713

    74. Methyl Benzoate, Natural, >=98%, Fcc, Fg

    75. C20645

    76. A844641

    77. Q417328

    78. J-522592

    79. Methyl Benzoate [un2938] [keep Away From Food]

    80. Z19825577

    81. F0001-2239

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 136.15 g/mol
    Molecular Formula C8H8O2
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass136.052429494 g/mol
    Monoisotopic Mass136.052429494 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity114
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Absorption, Distribution and Excretion

    The penetration of methyl benzoate ... through excised guinea pig dorsal skin was measured using diffusion cells. The permeability coefficient (Kp) /was/ 20.3 +/- 5.8x10-2 cm/hr ... indicating significant steady-state dermal penetration. Permeability was increased by removal of the stratum corneum by tape stripping and delipidization using a chloroform-methanol mixture. Penetration was decreased by the addition of 1-methanol plus 15% ethanol.

    Cosmetic Ingredient Review Expert Panel; International Journal of Toxicology: 31(suppl. 3): 342S-372S (2012). Available from, as of July 2, 2015: https://www.ctfa.org/ingredients

    Methyl benzoate has a low order of skin absorbability.

    Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 643

    Methyl benzoate was slow to penetrate the skin of rats.

    Opdyke, D.L.J. (ed.). Monographs on Fragrance Raw Materials. New York: Pergamon Press, 1979., p. 537

    4.2 Metabolism/Metabolites

    /Methyl benzoate/ is metabolized to benzoic acid in rabbits.

    Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 643