ethyl 3-cyanopropanoate

• ChemBase ID: 60397
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N#CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC#N
• InChI: InChI=1S/C6H9NO2/c1-2-9-6(8)4-3-5-7/h2-4H2,1H3
• InChIKey: BFSBTNGKMMFQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyanopropanoate
• IUPAC Traditional name: ethyl 3-cyanopropanoate
• Synonyms: Ethyl 3-cyanopropanoate

Database IDs

• MDL Number: MFCD01695650
• PubChem SID: 162026138
• PubChem CID: 82393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1621679
• LogD (pH = 7.4): 0.1621679
• Log P: 0.1621679
• Molar Refractivity: 32.034 cm^3
• Polarizability: 12.435976 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false