4,4-dimethylpentanenitrile

• ChemBase ID: 309421
• Molecular Formular: C7H13N
• Molecular Mass: 111.18482
• Monoisotopic Mass: 111.10479942
• SMILES: N#CCCC(C)(C)C
• Canonical SMILES: N#CCCC(C)(C)C
• InChI: InChI=1S/C7H13N/c1-7(2,3)5-4-6-8/h4-5H2,1-3H3
• InChIKey: VXVUDUCBEZFQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylpentanenitrile
• IUPAC Traditional name: 4,4-dimethylpentanenitrile
• Synonyms: 4,4-dimethylpentanenitrile

Database IDs

• CAS Number: 15673-05-9
• MDL Number: MFCD14676595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0113425
• LogD (pH = 7.4): 2.0113425
• Log P: 2.0113425
• Molar Refractivity: 34.4756 cm^3
• Polarizability: 13.471129 Å^3
• Polar Surface Area: 23.79 Å^2