3-methoxybutanenitrile

• ChemBase ID: 241389
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N#CCC(OC)C
• Canonical SMILES: CC(OC)CC#N
• InChI: InChI=1S/C5H9NO/c1-5(7-2)3-4-6/h5H,3H2,1-2H3
• InChIKey: WOAZYIVRCPMLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybutanenitrile
• IUPAC Traditional name: 3-methoxybutanenitrile
• Synonyms: 3-methoxybutanenitrile

Database IDs

• MDL Number: MFCD16042887
• PubChem SID: 164297299
• PubChem CID: 12828792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31406936
• LogD (pH = 7.4): 0.31406936
• Log P: 0.31406936
• Molar Refractivity: 27.1946 cm^3
• Polarizability: 10.482579 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.024

Product Information

• Purity: 95%