1,2,3-tributyl 2-[(2H3)acetyloxy]propane-1,2,3-tricarboxylate

• ChemBase ID: 178919
• Molecular Formular: C20H34O8
• Molecular Mass: 402.47916
• Monoisotopic Mass: 402.22536805
• SMILES: C(OC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C)CCC
• Canonical SMILES: CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC
• InChI: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
• InChIKey: QZCLKYGREBVARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-tributyl 2-[(^2H₃)acetyloxy]propane-1,2,3-tricarboxylate
• IUPAC Traditional name: 1,2,3-tributyl 2-[(^2H₃)acetyloxy]propane-1,2,3-tricarboxylate
• Synonyms: Citric Acid Tributyl Ester Acetate-d3; ATBC-d3; Acetyl-d3 Butyl Citrate; Acetyl-d3 Tributyl Citrate; (Acetyl-d3)citric Acid Tributyl Ester; Blo-trol-d3; Citroflex 4A-S-d3; Citroflex A-d3; Citroflex A 4-d3; Citrofol BII-d3; Estaflex ATC-d3; Monocizer ATBC-d3; Morflex ATBC-d3; NSC 3894; Sansocizer ATBC; Tributyl 2-(Acetoxy-d3)-1,2,3-propane-tricarboxylate; Tributyl (Acetyl-d3)citrate; Tributyl Citrate Acetate-d3; Tributyl O-Acetylcitrate-d3; 2-(Acetyloxy-d3)-1,2,3-propanetricarboxylic Acid 1,2,3-Tributyl Ester

Database IDs

• PubChem SID: 164234829
• PubChem CID: 71752690

CALCULATED PROPERTIES

• Acid pKa: 16.184124
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7611506
• LogD (pH = 7.4): 3.7611506
• Log P: 3.5278172
• Molar Refractivity: 100.7035 cm^3
• Polarizability: 40.73243 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T772952

Labelled Tributyl O-Acetylcitrate (T772950). Topical pharmaceutical formulation anesthetic surfactant ester.

REFERENCES

• Cherian., et al.: Br. J. Anaesthesia, 87, 502 (2001)