3-methoxy-2,2-dimethylpropanenitrile

• ChemBase ID: 172746
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N#CC(COC)(C)C
• Canonical SMILES: COCC(C#N)(C)C
• InChI: InChI=1S/C6H11NO/c1-6(2,4-7)5-8-3/h5H2,1-3H3
• InChIKey: CEMLHCYKDRPMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2,2-dimethylpropanenitrile
• IUPAC Traditional name: 3-methoxy-2,2-dimethylpropanenitrile
• Synonyms: 3-Methoxy-2,2-dimethylpropanenitrile; Methoxypivalonitrile

Database IDs

• CAS Number: 99705-29-0
• PubChem SID: 164228656
• PubChem CID: 13531384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99649495
• LogD (pH = 7.4): 0.99649495
• Log P: 0.99649495
• Molar Refractivity: 31.8513 cm^3
• Polarizability: 12.318524 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Hexane
• Apperance: Colourless Liquid
• Boiling Point: 158-160°C