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Methyl Benzoate

Synopsis, Chemistry

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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

Methyl Benzoate

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 Formula	C₈H₈O₂
Molecular Weight	136.15 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	136.052429494 g/mol
Monoisotopic Mass	136.052429494 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	114
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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