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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 1034-01-1, Octyl 3,4,5-trihydroxybenzoate, N-octyl gallate, Progallin o, Stabilizer ga 8, N-octylgallate

Molecular Formula

C₁₅H₂₂O₅

Molecular Weight

282.33 g/mol

InChI Key

NRPKURNSADTHLJ-UHFFFAOYSA-N

FDA UNII

079IIA2811

1 2D Structure

Octyl Gallate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

octyl 3,4,5-trihydroxybenzoate

2.1.2 InChI

InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3

2.1.3 InChI Key

NRPKURNSADTHLJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

2.2 Other Identifiers

2.2.1 UNII

079IIA2811

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,4,5-trihydroxybenzoic Acid Octyl Ester

2. Octyl Gallate Dihydrate

2.3.2 Depositor-Supplied Synonyms

1. 1034-01-1

2. Octyl 3,4,5-trihydroxybenzoate

3. N-octyl Gallate

4. Progallin O

5. Stabilizer Ga 8

6. N-octylgallate

7. Gallic Acid, Octyl Ester

8. Gallic Acid N-octyl Ester

9. Benzoic Acid, 3,4,5-trihydroxy-, Octyl Ester

10. Gallic Acid Octyl Ester

11. Oktylester Kyseliny Gallove

12. Ga 8 (van)

13. N-octyl Ester Of 3,4,5-trihydroxybenzoic Acid

14. Nsc 97419

15. Gallic Acid-octyl Ester

16. E311

17. Chembl277346

18. Ga 8

19. Chebi:83631

20. Nsc-97419

21. 079iia2811

22. Oktylester Kyseliny Gallove [czech]

23. Einecs 213-853-0

24. Brn 2132305

25. Unii-079iia2811

26. Gallic Acid Octyl

27. Stabilizer Ga-8

28. Gallic Acid N-octyl-ester

29. Dsstox_cid_20713

30. Dsstox_rid_79561

31. Dsstox_gsid_40713

32. Schembl36234

33. 4-10-00-02005 (beilstein Handbook Reference)

34. Bidd:er0271

35. Wln: Qr Bq Cq Evo8

36. Octil Gallate [mart.]

37. Ins No.311

38. Ppc-17

39. Octyl Gallate [who-dd]

40. Dtxsid4040713

41. Ins-311

42. Octyl Gallate (e 311)

43. Octyl Ester Of Gallic Acid

44. Octyl 3,4,5-trihydroxybenzoate #

45. Bcp15873

46. Hy-n2011

47. Nsc97419

48. Zinc1632635

49. Tox21_300272

50. Bdbm50240376

51. Mfcd00002197

52. Octyl Gallate [ep Monograph]

53. Akos009031297

54. Ccg-267265

55. Ncgc00164126-01

56. Ncgc00164126-02

57. Ncgc00164126-03

58. Ncgc00254030-01

59. Ac-20128

60. Ac-34483

61. As-10960

62. Cas-1034-01-1

63. 3,4,5-trihydroxy-benzoic Acid Octyl Ester

64. Benzoic Acid,4,5-trihydroxy-, Octyl Ester

65. Db-110046

66. Octyl Gallate, Analytical Reference Material

67. Cs-0018331

68. E-311

69. Ft-0626598

70. G0206

71. N-octyl Ester Of 3,5-trihydroxybenzoic Acid

72. S9338

73. Octyl 3,4,5-trihydroxybenzoate;octyl Gallate

74. Octyl Gallate, Antioxidant, >=99.0% (hplc)

75. A800728

76. J-000952

77. Q2317929

78. Octyl Gallate, European Pharmacopoeia (ep) Reference Standard

79. 65d

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂O₅
Molecular Weight	282.33 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	282.14672380 g/mol
Monoisotopic Mass	282.14672380 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	269
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 MeSH Pharmacological Classification

Food Preservatives

Substances capable of inhibiting, retarding or arresting the process of fermentation, acidification or other deterioration of foods. (See all compounds classified as Food Preservatives.)

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