(2E)-3-methoxy-2-methylbut-2-enenitrile

• ChemBase ID: 814554
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C(#N)/C(=C(\C)/OC)/C
• Canonical SMILES: CO/C(=C(/C#N)\C)/C
• InChI: InChI=1S/C6H9NO/c1-5(4-7)6(2)8-3/h1-3H3/b6-5+
• InChIKey: HEPSHSZXQSKRPA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-methoxy-2-methylbut-2-enenitrile
• IUPAC Traditional name: (2E)-3-methoxy-2-methylbut-2-enenitrile
• Synonyms: (E)-3-methoxy-2-methylbut-2-enenitrile

Database IDs

• CAS Number: 1196482-66-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7478676
• LogD (pH = 7.4): 0.7478676
• Log P: 0.7478676
• Molar Refractivity: 33.1758 cm^3
• Polarizability: 12.074517 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%