1,3-diethyl benzene-1,3-dicarboxylate

• ChemBase ID: 293794
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: O=C(OCC)c1cccc(C(=O)OCC)c1
• Canonical SMILES: CCOC(=O)c1cccc(c1)C(=O)OCC
• InChI: InChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: JLVWYWVLMFVCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl benzene-1,3-dicarboxylate
• Synonyms: Diethyl isophthalate

Database IDs

• CAS Number: 636-53-3
• MDL Number: MFCD01717556
• PubChem SID: 180679325
• PubChem CID: 12491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6938157
• LogD (pH = 7.4): 2.6938157
• Log P: 2.6938157
• Molar Refractivity: 59.6058 cm^3
• Polarizability: 22.870453 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%