2-methylpropanamide

• ChemBase ID: 64745
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: CC(C(=O)N)C
• Canonical SMILES: CC(C(=O)N)C
• InChI: InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
• InChIKey: WFKAJVHLWXSISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropanamide
• IUPAC Traditional name: isobutyramide
• Synonyms: Isobutyramide; 2-Methylpropionamide; Isobutyramide; 2-methylpropanamide; 2-甲基丙酰胺; 异丁酰胺

Database IDs

• CAS Number: 563-83-7
• EC Number: 209-265-9
• MDL Number: MFCD00008019
• PubChem SID: 162030484; 24848653
• PubChem CID: 68424
• CHEMBL: 352219
• Chemspider ID: 61707
• Unique Ingredient Identifier: 82UOE7B38Z
• Wikipedia Title: Isobutyramide

CALCULATED PROPERTIES

• Acid pKa: 16.913713
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21323375
• LogD (pH = 7.4): 0.2132338
• Log P: 0.2132338
• Molar Refractivity: 23.6673 cm^3
• Polarizability: 9.313932 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C; 127-129°C; 127-131 °C(lit.)
• Boiling Point: 216-220 °C(lit.); 216-220°C
• Density: 1.013; 1.013 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): -0.276

Safety Information

• Storage Warning: IRRITANT
• RTECS: TX1475000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: (CH3)2CHCONH2

DETAILS

Sigma Aldrich - 144436

Packaging
25, 100 g in poly bottle