ethyl 2-cyanobutanoate

• ChemBase ID: 76061
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: O=C(C(CC)C#N)OCC
• Canonical SMILES: CCOC(=O)C(C#N)CC
• InChI: InChI=1S/C7H11NO2/c1-3-6(5-8)7(9)10-4-2/h6H,3-4H2,1-2H3
• InChIKey: FCISHUHNFYJJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyanobutanoate
• IUPAC Traditional name: ethyl 2-cyanobutanoate
• Synonyms: Ethyl 2-cyanobutanoate

Database IDs

• CAS Number: 1619-58-5
• MDL Number: MFCD02258598
• PubChem SID: 162040979
• PubChem CID: 219611

CALCULATED PROPERTIES

• Acid pKa: 9.912172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2170719
• LogD (pH = 7.4): 1.2157708
• Log P: 1.2170886
• Molar Refractivity: 36.6603 cm^3
• Polarizability: 14.263023 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.802

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%