ethyl 2-cyano-3-methylbutanoate

• ChemBase ID: 265190
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C(C(=O)OCC)(C#N)C(C)C
• Canonical SMILES: CCOC(=O)C(C(C)C)C#N
• InChI: InChI=1S/C8H13NO2/c1-4-11-8(10)7(5-9)6(2)3/h6-7H,4H2,1-3H3
• InChIKey: UYXJMUDYWSXOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-methylbutanoate
• IUPAC Traditional name: ethyl 2-cyano-3-methylbutanoate
• Synonyms: ethyl 2-cyano-3-methylbutanoate

Database IDs

• MDL Number: MFCD02258612
• PubChem SID: 164321100
• PubChem CID: 254668

CALCULATED PROPERTIES

• Acid pKa: 10.4690075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5041031
• LogD (pH = 7.4): 1.5037416
• Log P: 1.5041076
• Molar Refractivity: 41.2089 cm^3
• Polarizability: 16.09388 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%