1,1,2-triethyl ethane-1,1,2-tricarboxylate

• ChemBase ID: 148430
• Molecular Formular: C11H18O6
• Molecular Mass: 246.25702
• Monoisotopic Mass: 246.1103383
• SMILES: CCOC(=O)CC(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C11H18O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h8H,4-7H2,1-3H3
• InChIKey: TVWZLLYAJDSSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-triethyl ethane-1,1,2-tricarboxylate
• IUPAC Traditional name: 1,1,2-triethyl ethane-1,1,2-tricarboxylate
• Synonyms: Triethyl 1,1,2-ethanetricarboxylate; 1,1,2-triethyl ethane-1,1,2-tricarboxylate; 1,1,2-Ethanetricarboxylic acid triethyl ester; 1,1,2-乙烷三羧酸三乙酯; 1,1,2-乙烷三甲酸三乙酯

Database IDs

• CAS Number: 7459-46-3
• EC Number: 231-235-9
• MDL Number: MFCD00009154
• Beilstein Number: 1796294
• PubChem SID: 162242606; 24900335
• PubChem CID: 81961

CALCULATED PROPERTIES

• Acid pKa: 13.682681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3109686
• LogD (pH = 7.4): 1.3109684
• Log P: 0.84430194
• Molar Refractivity: 58.3818 cm^3
• Polarizability: 23.429504 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C/1mm; 99 °C/0.5 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.074; 1.074 g/mL at 25 °C(lit.)
• Refractive Index: 1.4300; n20/D 1.429(lit.)
• Hydrophobicity(logP): 1.898

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: C2H5O2CCH2CH(CO2C2H5)2

DETAILS

Sigma Aldrich - T59854

Packaging
25, 100 g in glass bottle