4-methyl-3-oxopentanenitrile

• ChemBase ID: 90723
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: O=C(CC#N)C(C)C
• Canonical SMILES: CC(C(=O)CC#N)C
• InChI: InChI=1S/C6H9NO/c1-5(2)6(8)3-4-7/h5H,3H2,1-2H3
• InChIKey: VKZGTORDNRVMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-oxopentanenitrile
• IUPAC Traditional name: 4-methyl-3-oxopentanenitrile
• Synonyms: Isobutanoylacetonitrile; 1-Cyano-3-methylbutan-2-one; 4-Methyl-3-oxopentanenitrile; 4-Methyl-3-oxo-pentanenitrile

Database IDs

• CAS Number: 29509-06-6
• MDL Number: MFCD05664144
• PubChem SID: 162077463
• PubChem CID: 10129921

CALCULATED PROPERTIES

• Acid pKa: 7.866483
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2981174
• LogD (pH = 7.4): 1.172499
• Log P: 1.2999792
• Molar Refractivity: 30.7196 cm^3
• Polarizability: 11.704166 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C
• Hydrophobicity(logP): 0.228

Safety Information

• Storage Warning: ToxicHarmful/Irritant

Product Information

• Purity: 95%; 97%