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    Acetyl Trihexyl Citrate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 486.6 g/mol
    Molecular Formula C26H46O8
    XLogP36.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count25
    Exact Mass486.31926842 g/mol
    Monoisotopic Mass486.31926842 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity559
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1