trimethyl({2-[(2-methylprop-2-enoyl)oxy]ethyl})azanium methyl sulfate

• ChemBase ID: 137592
• Molecular Formular: C10H21NO6S
• Molecular Mass: 283.34184
• Monoisotopic Mass: 283.1089584
• SMILES: CC(=C)C(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
• Canonical SMILES: CC(=C)C(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C9H18NO2.CH4O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-6(2,3)4/h1,6-7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: IHBKAGRPNRKYAO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({2-[(2-methylprop-2-enoyl)oxy]ethyl})azanium methyl sulfate
• IUPAC Traditional name: trimethyl({2-[(2-methylprop-2-enoyl)oxy]ethyl})azanium methyl sulfate(1-)
• Synonyms: [2-(Methacryloyloxy)ethyl]trimethylammonium methyl sulfate solution; [2-(甲基丙烯酸)乙基]三甲胺甲基硫酸盐 溶液

Database IDs

• CAS Number: 6891-44-7
• MDL Number: MFCD00078263
• PubChem SID: 162231854; 24865506
• PubChem CID: 81318

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.8359668
• LogD (pH = 7.4): -2.8359668
• Log P: -2.8359668
• Molar Refractivity: 60.3503 cm^3
• Polarizability: 19.29334 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.183 g/mL at 25 °C
• Refractive Index: n20/D 1.443

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315

Product Information

• Concentration: 80 wt. % in H2O
• Contains: 900 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2CH2N(CH3)3(OSO3CH3)

DETAILS

Sigma Aldrich - 408123

Packaging
500 mL in glass bottle