3,3-dimethylbutanenitrile

• ChemBase ID: 273454
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: N#CCC(C)(C)C
• Canonical SMILES: N#CCC(C)(C)C
• InChI: InChI=1S/C6H11N/c1-6(2,3)4-5-7/h4H2,1-3H3
• InChIKey: XFOWYEKVIRMOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutanenitrile
• IUPAC Traditional name: 3,3-dimethylbutanenitrile
• Synonyms: 3,3-dimethylbutanenitrile; 3,3-Dimethyl-butyronitrile

Database IDs

• CAS Number: 3302-16-7
• MDL Number: MFCD03413127
• PubChem SID: 164329364
• PubChem CID: 219602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5667739
• LogD (pH = 7.4): 1.5667739
• Log P: 1.5667739
• Molar Refractivity: 29.8746 cm^3
• Polarizability: 11.625984 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.462

Product Information

• Purity: 95%; 97%