3-(2-methylpropoxy)propanenitrile

• ChemBase ID: 264805
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N#CCCOCC(C)C
• Canonical SMILES: N#CCCOCC(C)C
• InChI: InChI=1S/C7H13NO/c1-7(2)6-9-5-3-4-8/h7H,3,5-6H2,1-2H3
• InChIKey: PHLODXGIZNXWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropoxy)propanenitrile
• IUPAC Traditional name: 3-(2-methylpropoxy)propanenitrile
• Synonyms: 3-(2-methylpropoxy)propanenitrile

Database IDs

• MDL Number: MFCD06252351
• PubChem SID: 164320715
• PubChem CID: 100890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1417975
• LogD (pH = 7.4): 1.1417975
• Log P: 1.1417975
• Molar Refractivity: 36.52 cm^3
• Polarizability: 14.157005 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.984

Product Information

• Purity: 95%