Acetyl Triethyl Citrate API

Synopsis, Chemistry

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Also known as: 77-89-4, Acetyltriethyl citrate, Triethyl o-acetylcitrate, Triethyl 2-acetoxypropane-1,2,3-tricarboxylate, Citroflex a 2, Atec

Molecular Formula

C₁₄H₂₂O₈

Molecular Weight

318.32 g/mol

InChI Key

WEAPVABOECTMGR-UHFFFAOYSA-N

FDA UNII

5WBR36T90E

1 2D Structure

Acetyl Triethyl Citrate API

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

triethyl 2-acetyloxypropane-1,2,3-tricarboxylate

2.1.2 InChI

InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3

2.1.3 InChI Key

WEAPVABOECTMGR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)OC(=O)C

2.2 Other Identifiers

2.2.1 UNII

5WBR36T90E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,2,3-propanetricarboxylic Acid, 2-(acetyloxy)-, Triethyl Ester

2. Triethyl 2-acetoxy-1,2,3-propanetricarboxylate

3. Triethyl 2-acetylcitrate

2.3.2 Depositor-Supplied Synonyms

1. 77-89-4

2. Acetyltriethyl Citrate

3. Triethyl O-acetylcitrate

4. Triethyl 2-acetoxypropane-1,2,3-tricarboxylate

5. Citroflex A 2

6. Atec

7. Triethyl Acetylcitrate

8. Triethyl 2-acetylcitrate

9. O-acetylcitric Acid Triethyl Ester

10. Citric Acid, Acetyl Triethyl Ester

11. 1,2,3-propanetricarboxylic Acid, 2-(acetyloxy)-, Triethyl Ester

12. Acetyltriethylcitrate

13. Nsc 3887

14. Acetyltriethyl Citrate [nf]

15. Triethyl 2-acetyloxypropane-1,2,3-tricarboxylate

16. Citric Acid, Triethyl Ester, Acetate

17. Triethyl Citrate Acetate

18. Nsc-3887

19. Triethyl 2-acetoxy-1,2,3-propanetricarboxylate

20. Triethylester Kyseliny Acetylcitronove

21. 5wbr36t90e

22. 1,2,3-propanetricarboxylic Acid, 2-(acetyloxy)-, 1,2,3-triethyl Ester

23. 2-(acetyloxy)-1,2,3-propanetricarboxylic Acid, Triethyl Ester

24. Tricarballylic Acid, .beta.-acetoxytributyl Ester

25. Triethyl Citrate, Acetate

26. Citroflex A-2

27. Triethyl Acetyl Citrate

28. Einecs 201-066-5

29. Brn 1804947

30. Unii-5wbr36t90e

31. Ai3-03574

32. Triethylester Kyseliny Acetylcitronove [czech]

33. Tricarballylic Acid, Beta-acetoxytributyl Ester

34. Uniplex 82

35. Dsstox_cid_24576

36. Dsstox_rid_80325

37. Dsstox_gsid_44576

38. Schembl42702

39. 3-03-00-01105 (beilstein Handbook Reference)

40. 3-o-acetylcitric Acid Triethyl

41. Chembl2105928

42. Dtxsid5044576

43. Ethchlorvynolciv(0.7ml)

44. Triethyl 2-acetylcitrate, 99%

45. Nsc3887

46. Zinc3875492

47. Tox21_301483

48. Mfcd00049378

49. Wln: 2ov1xvo2&ov1&1vo2

50. Acetyl Triethyl Citrate [inci]

51. Acetyltriethyl Citrate [mart.]

52. Akos024464792

53. Acetyltriethyl Citrate [usp-rs]

54. Cs-w009904

55. Cas-77-89-4

56. Ncgc00256002-01

57. Ls-14339

58. Citric Acid, O-acetyltriethyl Ester

59. Db-056267

60. A0086

61. Ft-0631334

62. Ft-0659670

63. Triethyl 2-acetoxy-1,3-propanetricarboxylate

64. E75747

65. Acetyl-triethyl Citrate Mil-a-47059 Mil Spec

66. Sr-01000944782

67. Sr-01000944782-1

68. Q27262956

69. Triethyl 2-(acetyloxy)-1,2,3-propanetricarboxylate #

70. Triethyl 2-acetyloxypropane-1,2,3-tricarboxylate, Atec

71. 1,2,3-propanetricarboxylic Acid, 2-acetoxy-, Triethyl Ester

72. 1,3-propanetricarboxylic Acid, 2-(acetyloxy)-, Triethyl Ester

73. Acetyltriethyl Citrate, United States Pharmacopeia (usp) Reference Standard

74. Triethyl 2-acetylcitrate, Pharmaceutical Secondary Standard; Certified Reference Material

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂O₈
Molecular Weight	318.32 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	318.13146766 g/mol
Monoisotopic Mass	318.13146766 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	395
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