1,3-diethyl 5-(propanoyloxy)benzene-1,3-dicarboxylate

• ChemBase ID: 295881
• Molecular Formular: C15H18O6
• Molecular Mass: 294.29982
• Monoisotopic Mass: 294.1103383
• SMILES: CCC(=O)Oc1cc(cc(c1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(OC(=O)CC)cc(c1)C(=O)OCC
• InChI: InChI=1S/C15H18O6/c1-4-13(16)21-12-8-10(14(17)19-5-2)7-11(9-12)15(18)20-6-3/h7-9H,4-6H2,1-3H3
• InChIKey: KYMRQJCSASGDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 5-(propanoyloxy)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 5-(propanoyloxy)benzene-1,3-dicarboxylate
• Synonyms: 1,3,5-Benzenetricarboxylic acid triethyl ester; Triethyl trimesate; Triethyl 1,3,5-benzenetricarboxylate; 苯三羧酸三乙酯

Database IDs

• CAS Number: 4105-92-4
• MDL Number: MFCD00236389
• PubChem SID: 180681412
• PubChem CID: 20725399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0016124
• LogD (pH = 7.4): 3.0016124
• Log P: 3.0016124
• Molar Refractivity: 75.3651 cm^3
• Polarizability: 29.19025 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%