2-ethylbutanenitrile

• ChemBase ID: 272649
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: N#CC(CC)CC
• Canonical SMILES: CCC(C#N)CC
• InChI: InChI=1S/C6H11N/c1-3-6(4-2)5-7/h6H,3-4H2,1-2H3
• InChIKey: QARLTYSAFQGMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutanenitrile
• IUPAC Traditional name: cyanodiethylmethane
• Synonyms: 2-ethylbutanenitrile

Database IDs

• MDL Number: MFCD00128172
• PubChem SID: 164328559
• PubChem CID: 69244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9672626
• LogD (pH = 7.4): 1.9672626
• Log P: 1.9672626
• Molar Refractivity: 30.0264 cm^3
• Polarizability: 11.625984 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%