4-methylpentanenitrile

• ChemBase ID: 259525
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: N#CCCC(C)C
• Canonical SMILES: N#CCCC(C)C
• InChI: InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3
• InChIKey: DUJMVKJJUANUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentanenitrile
• IUPAC Traditional name: 4-methylpentanitrile
• Synonyms: 4-methylpentanenitrile

Database IDs

• MDL Number: MFCD00001967
• PubChem SID: 164315435
• PubChem CID: 10956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7112954
• LogD (pH = 7.4): 1.7112954
• Log P: 1.7112954
• Molar Refractivity: 30.0005 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): 1.592

Product Information

• Purity: 95%