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

• ChemBase ID: 109740
• Molecular Formular: C14H22O8
• Molecular Mass: 318.31968
• Monoisotopic Mass: 318.13146766
• SMILES: CCOC(=O)CC(CC(=O)OCC)(OC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(OC(=O)C)(CC(=O)OCC)CC(=O)OCC
• InChI: InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3
• InChIKey: WEAPVABOECTMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-triethyl 2-(acetyloxy)propane-1,2,3-tricarboxylate
• IUPAC Traditional name: acetyl triethyl citrate
• Synonyms: ACETYL TRIETHYL CITRATE; Acetyl triethyl citrate; Triethyl 2-acetylcitrate; 柠檬酸乙酰基三乙酯; 2-乙酰柠檬酸三乙酯

Database IDs

• CAS Number: 77-89-4
• EC Number: 201-066-5
• MDL Number: MFCD00049378
• Beilstein Number: 1804947
• PubChem SID: 162088939; 24864221
• PubChem CID: 6504

CALCULATED PROPERTIES

• Acid pKa: 16.185059
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.85987735
• LogD (pH = 7.4): 0.85987735
• Log P: 0.626544
• Molar Refractivity: 73.3285 cm^3
• Polarizability: 29.793436 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-229 °C/100 mmHg(lit.)
• Flash Point: 113 °C; 235 °F; 235.4 °F
• Density: 1.136 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.439; n20/D 1.439(lit.)

Safety Information

• RTECS: GE8225000
• German water hazard class: 1

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: certified reference material; purum
• Packaging: pkg of 1 g
• Description: non-ionic
• Impurities: ≤0.25% water
• Pharmacopeia Traceability: traceable to USP 1009923
• Linear Formula: CH3COOC(COOCH2CH3)(CH2COOCH2CH3)2

DETAILS

Sigma Aldrich - 388351

Packaging
500 mL in glass bottle

Sigma Aldrich - PHR1157

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.