2,2-diethylbutanenitrile

• ChemBase ID: 237803
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: N#CC(CC)(CC)CC
• Canonical SMILES: CCC(C#N)(CC)CC
• InChI: InChI=1S/C8H15N/c1-4-8(5-2,6-3)7-9/h4-6H2,1-3H3
• InChIKey: BNECGDCGGVACFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethylbutanenitrile
• IUPAC Traditional name: 2,2-diethylbutanenitrile
• Synonyms: 2,2-diethylbutanenitrile

Database IDs

• MDL Number: MFCD00019780
• PubChem SID: 164293713
• PubChem CID: 141907

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9678457
• LogD (pH = 7.4): 2.9678457
• Log P: 2.9678457
• Molar Refractivity: 39.1284 cm^3
• Polarizability: 15.316708 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%