1,3-diethyl 2-(3-cyanopropyl)propanedioate

• ChemBase ID: 163510
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C(CCCC#N)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CCCC#N
• InChI: InChI=1S/C11H17NO4/c1-3-15-10(13)9(7-5-6-8-12)11(14)16-4-2/h9H,3-7H2,1-2H3
• InChIKey: TXBCSTVTPWJWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(3-cyanopropyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(3-cyanopropyl)propanedioate
• Synonyms: Diethyl-3-cyanopropylmalonate; 2-(3-Cyanopropyl)propanedioic Acid 1,3-Diethyl Ester; Butyronitrile Diethyl Malonate

Database IDs

• CAS Number: 63972-18-9
• PubChem SID: 162257645
• PubChem CID: 3641060

CALCULATED PROPERTIES

• Acid pKa: 14.738133
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2886862
• LogD (pH = 7.4): 1.2886862
• Log P: 1.2886862
• Molar Refractivity: 57.0454 cm^3
• Polarizability: 22.440992 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Yellow Oily Liquid
• Boiling Point: 154°C@0.5mmHg.

Safety Information

• Storage Condition: Refrigerator