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Chemistry

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Also known as: 77-94-1, Tributyl 2-hydroxypropane-1,2,3-tricarboxylate, Butyl citrate, Tri-n-butyl citrate, Citroflex 4, Citric acid, tributyl ester

Molecular Formula

C₁₈H₃₂O₇

Molecular Weight

360.4 g/mol

InChI Key

ZFOZVQLOBQUTQQ-UHFFFAOYSA-N

FDA UNII

827D5B1B6S

tributyl citrate is a natural product found in Artemisia baldshuanica, Lonicera caerulea, and Calophyllum inophyllum with data available.

1 2D Structure

Tributyl Citrate API

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tributyl 2-hydroxypropane-1,2,3-tricarboxylate

2.1.2 InChI

InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3

2.1.3 InChI Key

ZFOZVQLOBQUTQQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O

2.2 Other Identifiers

2.2.1 UNII

827D5B1B6S

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Citric Acid Tributyl Ester

2. Tributyl Citric Acid

2.3.2 Depositor-Supplied Synonyms

1. 77-94-1

2. Tributyl 2-hydroxypropane-1,2,3-tricarboxylate

3. Butyl Citrate

4. Tri-n-butyl Citrate

5. Citroflex 4

6. Citric Acid, Tributyl Ester

7. N-butyl Citrate

8. 1,2,3-propanetricarboxylic Acid, 2-hydroxy-, Tributyl Ester

9. Morflex Tbc

10. Citroflex C 4

11. Nsc 8491

12. Nsc-8491

13. 2-hydroxy-1,2,3-propanetricarboxylic Acid, Tributyl Ester

14. 827d5b1b6s

15. 1,2,3-propanetricarboxylic Acid, 2-hydroxy-, 1,2,3-tributyl Ester

16. Butyl Citrate (van)

17. Mfcd00027217

18. Tributyl 2-hydroxypropane-1,2,3-tricarboxylate (tributyl Citrate)

19. Citric Acid Tributyl Ester

20. Einecs 201-071-2

21. Brn 1806072

22. Unii-827d5b1b6s

23. Ai3-00394

24. Tributyl 2-hydroxy-1,2,3-propanetricarboxylate

25. Citric Acid Tributyl

26. Tributyl Citrate [nf]

27. Ec 201-071-2

28. Tributyl2-hydroxypropane-1,2,3-tricarboxylate

29. Butyl Citrate [mi]

30. Schembl24668

31. Citric Acid Tri-n-butyl Ester

32. Tributyl Citrate, >=97.0%

33. Tributyl Citrate [inci]

34. Chembl2107619

35. Dtxsid5051442

36. Nsc8491

37. Tributyl Citrate [mart.]

38. Chebi:176825

39. Tributyl Citrate [usp-rs]

40. Zinc3875494

41. Akos015839595

42. Tributyl Citrate [ep Impurity]

43. Ds-4667

44. Db-056272

45. C0366

46. Ft-0631337

47. A839297

48. Tributyl 2-hydroxy-1,2,3-propanetricarboxylate #

49. Q1954892

50. W-104292

51. Tributyl Acetylcitrate Impurity A [ep Impurity]

52. 2-hydroxy-1,3-propanetricarboxylic Acid, Tributyl Ester

53. 1,3-propanetricarboxylic Acid, 2-hydroxy-, Tributyl Ester

54. 2-hydroxy-1,2,3-propanetricarboxylic Acidtributyl Ester

55. Tributyl Citrate, United States Pharmacopeia (usp) Reference Standard

56. Tributyl Citrate, Pharmaceutical Secondary Standard; Certified Reference Material

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₂O₇
Molecular Weight	360.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	17
Exact Mass	360.21480336 g/mol
Monoisotopic Mass	360.21480336 g/mol
Topological Polar Surface Area	99.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	382
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