1,2,3-tributyl 2-(acetyloxy)propane-1,2,3-tricarboxylate

• ChemBase ID: 112202
• Molecular Formular: C20H34O8
• Molecular Mass: 402.47916
• Monoisotopic Mass: 402.22536805
• SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C)C(=O)OCCCC
• 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-(acetyloxy)propane-1,2,3-tricarboxylate
• IUPAC Traditional name: acetyl tributyl citrate
• Synonyms: ACETYL TRIBUTYL CITRATE; Tributyl 2-acetylcitrate; Acetyl tributyl citrate; Tributyl 2-acetylcitrate; Tributyl O-acetylcitrate; Tributyl 2-Acetoxy-1,2,3-propane-tricarboxylate; Tributyl Acetylcitrate; Tributyl Citrate Acetate; Tributyl O-Acetylcitrate; 2-(Acetyloxy)-1,2,3-propanetricarboxylic Acid 1,2,3-Tributyl Ester; Citric Acid Tributyl Ester Acetate; ATBC; Acetyl Butyl Citrate; Acetylcitric Acid Tributyl Ester; Blo-trol; Citroflex 4A-S; Citroflex A; Citroflex A 4; Citrofol BII; Estaflex ATC; Monocizer ATBC; Morflex ATBC; NSC 3894; Sansocizer ATBC; Tributyl 2-(Acetyloxy)-1,2,3-propanetricarboxylic Acid; 乙酰柠檬酸三丁酯; 乙酰柠檬酸三丁酯; 柠檬酸乙酰基三丁酯; O-乙酰基柠檬酸三丁酯

Database IDs

• CAS Number: 77-90-7
• EC Number: 201-067-0
• MDL Number: MFCD00043554
• Beilstein Number: 2303316
• PubChem SID: 162097284; 24901200; 24864222
• PubChem CID: 6505
• FEMA ID: 3080
• Flavis Number: 9.511

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

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Oil
• Flash Point: 113 °C; 235.4 °F
• Density: 1.05 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443; n20/D 1.443(lit.)
• Vapor Pressure: 0.26 psi ( 20 °C); 0.8 psi ( 55 °C)
• Organoleptic: herbaceous; wine-like; sweet

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• RTECS: TZ8330000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FDA 21 CFR (163.111); FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; ≥99.0% (GC); 98%
• Grade: certified reference material; NI; purum
• Packaging: pkg of 1 g
• Description: non-ionic
• Impurities: ≤0.25% water
• Pharmacopeia Traceability: traceable to PhEur Y0001055; traceable to USP 1009901
• Linear Formula: CH3CO2C[CO2(CH2)3CH3][CH2CO2(CH2)3CH3]2

DETAILS

MP Biomedicals - 05222899

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W308005

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 388378

Packaging
500 mL in glass bottle

Sigma Aldrich - PHR1156

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.

Toronto Research Chemicals - T772950

Topical pharmaceutical formulation anesthetic surfactant ester.

REFERENCES

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