3-(oxolan-2-ylmethoxy)propanenitrile

• ChemBase ID: 262912
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: N#CCCOCC1OCCC1
• Canonical SMILES: N#CCCOCC1CCCO1
• InChI: InChI=1S/C8H13NO2/c9-4-2-5-10-7-8-3-1-6-11-8/h8H,1-3,5-7H2
• InChIKey: SXCCMCCJGSXUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00466610
• PubChem SID: 164318822
• PubChem CID: 95351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31608337
• LogD (pH = 7.4): 0.31608337
• Log P: 0.31608337
• Molar Refractivity: 41.0305 cm^3
• Polarizability: 15.988998 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.171

Product Information

• Purity: 95%