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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 24817-92-3, Trihexyl o-acetylcitrate, Acetyl trihexyl citrate, Trihexyl 2-acetyloxypropane-1,2,3-tricarboxylate, Trihexyl acetylcitrate, Z94e579y3c

Molecular Formula

C₂₆H₄₆O₈

Molecular Weight

486.6 g/mol

InChI Key

TUUQISRYLMFKOG-UHFFFAOYSA-N

FDA UNII

Z94E579Y3C

1 2D Structure

Acetyl Trihexyl Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

trihexyl 2-acetyloxypropane-1,2,3-tricarboxylate

2.1.2 InChI

InChI=1S/C26H46O8/c1-5-8-11-14-17-31-23(28)20-26(34-22(4)27,25(30)33-19-16-13-10-7-3)21-24(29)32-18-15-12-9-6-2/h5-21H2,1-4H3

2.1.3 InChI Key

TUUQISRYLMFKOG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)C

2.2 Other Identifiers

2.2.1 UNII

Z94E579Y3C

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acetyl Trihexyl Citrate

2.3.2 Depositor-Supplied Synonyms

1. 24817-92-3

2. Trihexyl O-acetylcitrate

3. Acetyl Trihexyl Citrate

4. Trihexyl 2-acetyloxypropane-1,2,3-tricarboxylate

5. Trihexyl Acetylcitrate

6. Z94e579y3c

7. 1,2,3-propanetricarboxylic Acid, 2-(acetyloxy)-, 1,2,3-trihexyl Ester

8. Acetyl Tri-n-hexyl Citrate

9. Unii-z94e579y3c

10. Citroflex A6

11. Acetyltrihexyl Citrate

12. Acetyltri-n-hexylcitrate

13. Citroflex A 6

14. Tri-n-hexyl O-acetylcitrate

15. Schembl169210

16. Trihexyl O-acetylcitrate; Athc

17. Dtxsid3051915

18. 2-(acetyloxy)-1,2,3-propanetricarboxylic Acid, Trihexyl Ester

19. Zinc25725556

20. Acetyl Trihexyl Citrate [inci]

21. Db-046552

22. Citric Acid, Trihexyl Ester, Acetate

23. Ft-0621826

24. Trihexyl 2-acetoxypropane-1,2,3-tricarboxylate

25. 817t923

26. A817506

27. J-015686

28. Q27295169

29. 2-acetyloxypropane-1,2,3-tricarboxylic Acid Trihexyl Ester

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₆O₈
Molecular Weight	486.6 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	25
Exact Mass	486.31926842 g/mol
Monoisotopic Mass	486.31926842 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	559
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