1,3,5-triethyl benzene-1,3,5-tricarboxylate

• ChemBase ID: 151149
• Molecular Formular: C15H18O6
• Molecular Mass: 294.29982
• Monoisotopic Mass: 294.1103383
• SMILES: CCOC(=O)c1cc(cc(c1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(cc(c1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C15H18O6/c1-4-19-13(16)10-7-11(14(17)20-5-2)9-12(8-10)15(18)21-6-3/h7-9H,4-6H2,1-3H3
• InChIKey: KXGOWZRHSOJOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triethyl benzene-1,3,5-tricarboxylate
• IUPAC Traditional name: 1,3,5-triethyl benzene-1,3,5-tricarboxylate
• Synonyms: Triethyl 1,3,5-benzenetricarboxylate; 1,3,5-苯三羧酸三乙酯

Database IDs

• CAS Number: 4105-92-4
• MDL Number: MFCD00236389
• PubChem SID: 162245307; 24868137
• PubChem CID: 226764

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0541005
• LogD (pH = 7.4): 3.0541005
• Log P: 3.0541005
• Molar Refractivity: 76.3797 cm^3
• Polarizability: 29.183186 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-139 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H3(CO2C2H5)3

DETAILS

Sigma Aldrich - 444693

Packaging
25 g in glass bottle