N,N,2-trimethylpropanamide

• ChemBase ID: 150537
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: CC(C)C(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)C(C)C
• InChI: InChI=1S/C6H13NO/c1-5(2)6(8)7(3)4/h5H,1-4H3
• InChIKey: GXMIHVHJTLPVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethylpropanamide
• IUPAC Traditional name: N,N,2-trimethylpropanamide
• Synonyms: N,N,2-Trimethylpropionamide; N,N-Dimethylisobutyramide; N,N,2-三甲基丙酰胺; N,N-二甲基异丁酰胺

Database IDs

• CAS Number: 21678-37-5
• MDL Number: MFCD00075378
• Beilstein Number: 1742178
• PubChem SID: 162244698; 24861470
• PubChem CID: 243415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.66058546
• LogD (pH = 7.4): 0.66058594
• Log P: 0.66058594
• Molar Refractivity: 33.4607 cm^3
• Polarizability: 12.988816 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-176 °C/744 mmHg(lit.)
• Flash Point: 154 °C; 309.2 °F
• Density: 0.892 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.439(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (CH3)2CHCON(CH3)2

DETAILS

Sigma Aldrich - 347159

Packaging
5 g in glass bottle