4-methoxybutanenitrile

• ChemBase ID: 259276
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N#CCCCOC
• Canonical SMILES: COCCCC#N
• InChI: InChI=1S/C5H9NO/c1-7-5-3-2-4-6/h2-3,5H2,1H3
• InChIKey: SXRBBMWSMIISHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybutanenitrile
• IUPAC Traditional name: 4-methoxybutanenitrile
• Synonyms: 4-methoxybutanenitrile

Database IDs

• MDL Number: MFCD09930022
• PubChem SID: 164315186
• PubChem CID: 12895207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18615556
• LogD (pH = 7.4): 0.18615556
• Log P: 0.18615556
• Molar Refractivity: 27.5308 cm^3
• Polarizability: 10.482579 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.129

Product Information

• Purity: 95%