3-methoxy-2-methylpropanenitrile

• ChemBase ID: 59223
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: CC(COC)C#N
• Canonical SMILES: CC(C#N)COC
• InChI: InChI=1S/C5H9NO/c1-5(3-6)4-7-2/h5H,4H2,1-2H3
• InChIKey: ZGQCHFHNSDAMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-methylpropanenitrile
• IUPAC Traditional name: 3-methoxy-2-methylpropanenitrile
• Synonyms: 3-Methoxy-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD11653265
• PubChem SID: 162063986
• PubChem CID: 13236258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44048062
• LogD (pH = 7.4): 0.44048062
• Log P: 0.44048062
• Molar Refractivity: 27.3503 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%