N-methylpentanamide

• ChemBase ID: 303939
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: CCCCC(=O)NC
• Canonical SMILES: CCCCC(=O)NC
• InChI: InChI=1S/C6H13NO/c1-3-4-5-6(8)7-2/h3-5H2,1-2H3,(H,7,8)
• InChIKey: XKEKKGKDCHCOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpentanamide
• IUPAC Traditional name: N-methylpentanamide
• Synonyms: N-Methylpentanamide; N-Methylvaleramide; N-甲基戊酰胺

Database IDs

• CAS Number: 6225-10-1
• MDL Number: MFCD00040083
• Beilstein Number: 1741878

CALCULATED PROPERTIES

• Acid pKa: 16.633509
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.78306085
• LogD (pH = 7.4): 0.7830609
• Log P: 0.7830609
• Molar Refractivity: 33.1915 cm^3
• Polarizability: 12.988816 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -26°C
• Boiling Point: 116-118°C/8mm
• Flash Point: >100°C(212°F)
• Density: 0.900
• Refractive Index: 1.4410

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%