2-formyl-3-methylbutanenitrile

• ChemBase ID: 241844
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CC(C=O)C(C)C
• Canonical SMILES: O=CC(C(C)C)C#N
• InChI: InChI=1S/C6H9NO/c1-5(2)6(3-7)4-8/h4-6H,1-2H3
• InChIKey: WBMMJHMFZQJKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-3-methylbutanenitrile
• IUPAC Traditional name: 2-formyl-3-methylbutanenitrile
• Synonyms: 2-formyl-3-methylbutanenitrile

Database IDs

• MDL Number: MFCD14621602
• PubChem SID: 164297754
• PubChem CID: 49766037

CALCULATED PROPERTIES

• Acid pKa: 9.78997
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.84276736
• LogD (pH = 7.4): 0.8410443
• Log P: 0.8427894
• Molar Refractivity: 30.7658 cm^3
• Polarizability: 11.704166 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.374

Product Information

• Purity: 95%