1,3-diethyl 2-(4-methylphenyl)propanedioate

• ChemBase ID: 86862
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: O=C(C(c1ccc(cc1)C)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)C)C(=O)OCC
• InChI: InChI=1S/C14H18O4/c1-4-17-13(15)12(14(16)18-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
• InChIKey: WGBSHZUHSDGHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(4-methylphenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(4-methylphenyl)propanedioate
• Synonyms: diethyl 2-(4-methylphenyl)malonate; Diethyl 2-(p-tolyl)malonate; 二乙基 2-(对苯甲基)丙二酸酯

Database IDs

• CAS Number: 29148-27-4
• MDL Number: MFCD00013242
• PubChem SID: 162073978; 24859478
• PubChem CID: 570878

CALCULATED PROPERTIES

• Acid pKa: 13.5368395
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8644984
• LogD (pH = 7.4): 2.8644981
• Log P: 2.8644984
• Molar Refractivity: 67.7339 cm^3
• Polarizability: 26.519457 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-125 °C/1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.054 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: CH3C6H4CH(CO2C2H5)2

DETAILS

Sigma Aldrich - 324914

Packaging
5 g in glass bottle