butyl 2-cyanoprop-2-enoate

• ChemBase ID: 126292
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: N#CC(=C)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)C(=C)C#N
• InChI: InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
• InChIKey: JJJFUHOGVZWXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-cyanoprop-2-enoate
• IUPAC Traditional name: butyl cyanoacrylate
• Synonyms: Butyl cyanoacrylate

Database IDs

• CAS Number: 6606-65-1
• PubChem SID: 162220631
• PubChem CID: 23087
• Chemspider ID: 21607
• Wikipedia Title: Butyl_cyanoacrylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0479324
• LogD (pH = 7.4): 2.0479324
• Log P: 2.0479324
• Molar Refractivity: 40.9877 cm^3
• Polarizability: 15.847053 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84 °C at 3 mm Hg
• Density: 1.4430