2,2,4-trimethylpentanenitrile

• ChemBase ID: 83459
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: N#CC(CC(C)C)(C)C
• Canonical SMILES: CC(CC(C#N)(C)C)C
• InChI: InChI=1S/C8H15N/c1-7(2)5-8(3,4)6-9/h7H,5H2,1-4H3
• InChIKey: FSKRSJMYNXGUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethylpentanenitrile
• IUPAC Traditional name: 2,2,4-trimethylpentanenitrile
• Synonyms: 2,2,4-trimethylpentanenitrile

Database IDs

• MDL Number: MFCD00101604
• PubChem SID: 162070577
• PubChem CID: 549589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.810296
• LogD (pH = 7.4): 2.810296
• Log P: 2.810296
• Molar Refractivity: 39.076 cm^3
• Polarizability: 15.316708 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%