2-methylpropyl 2-cyanoacetate

• ChemBase ID: 85933
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: O(CC(C)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)OCC(C)C
• InChI: InChI=1S/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3
• InChIKey: HRGQEKKNLHJZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-cyanoacetate
• IUPAC Traditional name: 2-methylpropyl 2-cyanoacetate
• Synonyms: Isobutyryl cyanoacetate 98%; Isobutyl 2-cyanoacetate

Database IDs

• CAS Number: 13361-31-4
• MDL Number: MFCD00044320
• PubChem SID: 162073049
• PubChem CID: 25918

CALCULATED PROPERTIES

• Acid pKa: 8.980924
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1168855
• LogD (pH = 7.4): 1.1057957
• Log P: 1.1170288
• Molar Refractivity: 36.4804 cm^3
• Polarizability: 14.263023 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%