N,2,2-trimethylpropanamide

• ChemBase ID: 112684
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: CNC(=O)C(C)(C)C
• Canonical SMILES: CNC(=O)C(C)(C)C
• InChI: InChI=1S/C6H13NO/c1-6(2,3)5(8)7-4/h1-4H3,(H,7,8)
• InChIKey: QMKKJBRRKIKWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,2-trimethylpropanamide
• IUPAC Traditional name: N,2,2-trimethylpropanamide
• Synonyms: N-METHYL PIVALAMIDE; N,2,2-Trimethylpropionamide; N-Methylpivalamide; N-Methyltrimethylacetamide; N,2,2-三甲基丙酰胺; N-甲基棕榈酰胺; N-甲基三甲基乙酰胺

Database IDs

• CAS Number: 6830-83-7
• MDL Number: MFCD00043643
• Beilstein Number: 1744142
• PubChem SID: 24868630; 162097875
• PubChem CID: 138844

CALCULATED PROPERTIES

• Acid pKa: 16.535982
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9929241
• LogD (pH = 7.4): 0.99292415
• Log P: 0.99292415
• Molar Refractivity: 33.065 cm^3
• Polarizability: 12.988816 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-91 °C(lit.); 89-93°C
• Boiling Point: 105-110°C/15mm

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 96%; 98%
• Linear Formula: (CH3)3CCONHCH3

DETAILS

MP Biomedicals - 05225277

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 451452

Packaging
1, 5 g in glass bottle