2-methyl-N-(propan-2-yl)prop-2-enamide

• ChemBase ID: 145008
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: CC(C)NC(=O)C(=C)C
• Canonical SMILES: CC(NC(=O)C(=C)C)C
• InChI: InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9)
• InChIKey: YQIGLEFUZMIVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(propan-2-yl)prop-2-enamide
• IUPAC Traditional name: N-isopropyl-2-methylprop-2-enamide
• Synonyms: N-Isopropylmethacrylamide; N-异丙基甲基丙烯酰胺

Database IDs

• CAS Number: 13749-61-6
• EC Number: 237-331-7
• MDL Number: MFCD00192246
• PubChem SID: 24866505; 162239218
• PubChem CID: 83698

CALCULATED PROPERTIES

• Acid pKa: 16.32787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1184969
• LogD (pH = 7.4): 1.1186128
• Log P: 1.1186142
• Molar Refractivity: 37.5348 cm^3
• Polarizability: 14.58837 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2C=C(CH3)CONHCH(CH3)2

DETAILS

Sigma Aldrich - 423548

Packaging
25 g in poly bottle