1-benzyl 3-ethyl propanedioate

• ChemBase ID: 295868
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CCOC(=O)CC(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H14O4/c1-2-15-11(13)8-12(14)16-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: CGNOCUSLPSCMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-ethyl propanedioate
• IUPAC Traditional name: 1-benzyl 3-ethyl propanedioate
• Synonyms: Malonic acid benzyl ethyl ester; Benzyl ethyl malonate; 苄基 乙基 丙二酸; 苄基乙基丙二酸

Database IDs

• CAS Number: 42998-51-6
• MDL Number: MFCD00009194
• PubChem SID: 180681399
• PubChem CID: 562228

CALCULATED PROPERTIES

• Acid pKa: 12.726975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.041952
• LogD (pH = 7.4): 2.04195
• Log P: 2.041952
• Molar Refractivity: 57.8872 cm^3
• Polarizability: 22.922775 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145°C/4mm
• Refractive Index: 1.4970

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%; tech. 85%