methyl 4-cyanobutanoate

• ChemBase ID: 265990
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N#CCCCC(=O)OC
• Canonical SMILES: N#CCCCC(=O)OC
• InChI: InChI=1S/C6H9NO2/c1-9-6(8)4-2-3-5-7/h2-4H2,1H3
• InChIKey: UKLXOVLDIFDCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyanobutanoate
• IUPAC Traditional name: methyl 4-cyanobutanoate
• Synonyms: methyl 4-cyanobutanoate

Database IDs

• MDL Number: MFCD12168338
• PubChem SID: 164321900
• PubChem CID: 13879654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.24992862
• LogD (pH = 7.4): 0.24992862
• Log P: 0.24992862
• Molar Refractivity: 31.8864 cm^3
• Polarizability: 12.435976 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.167

Product Information

• Purity: 95%