2-methyl-N-[6-(2-methylprop-2-enamido)hexyl]prop-2-enamide

• ChemBase ID: 143277
• Molecular Formular: C14H24N2O2
• Molecular Mass: 252.35256
• Monoisotopic Mass: 252.18377802
• SMILES: CC(=C)C(=O)NCCCCCCNC(=O)C(=C)C
• Canonical SMILES: O=C(C(=C)C)NCCCCCCNC(=O)C(=C)C
• InChI: InChI=1S/C14H24N2O2/c1-11(2)13(17)15-9-7-5-6-8-10-16-14(18)12(3)4/h1,3,5-10H2,2,4H3,(H,15,17)(H,16,18)
• InChIKey: YBKWKURHPIBUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[6-(2-methylprop-2-enamido)hexyl]prop-2-enamide
• IUPAC Traditional name: 2-methyl-N-[6-(2-methylprop-2-enamido)hexyl]prop-2-enamide
• Synonyms: N,N′-Hexamethylenebis(methacrylamide); N,N′-六亚甲基双(甲基丙烯酰胺)

Database IDs

• CAS Number: 16069-15-1
• EC Number: 240-214-3
• MDL Number: MFCD00080526
• PubChem SID: 162237498
• PubChem CID: 85267

CALCULATED PROPERTIES

• Acid pKa: 15.560314
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9851002
• LogD (pH = 7.4): 1.9853935
• Log P: 1.9853972
• Molar Refractivity: 73.4778 cm^3
• Polarizability: 28.44764 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-98 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Contains: <300 ppm MEHQ as inhibitor
• Empirical Formula (Hill Notation): C14H24N2O2

DETAILS

Sigma Aldrich - 729825

Packaging
5 g in glass bottle