benzyltrimethylazanium methyl carbonate

• ChemBase ID: 138509
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C[N+](C)(C)Cc1ccccc1.COC(=O)[O-]
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.COC(=O)[O-]
• InChI: InChI=1S/C10H16N.C2H4O3/c1-11(2,3)9-10-7-5-4-6-8-10;1-5-2(3)4/h4-8H,9H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: FHKVBKRABWGIMY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltrimethylazanium methyl carbonate
• IUPAC Traditional name: benzyltrimethylazanium methyl carbonate
• Synonyms: Benzyltrimethylammonium methyl carbonate; 苄基三甲基甲基碳酸铵

Database IDs

• CAS Number: 112354-41-3
• MDL Number: MFCD00074865
• PubChem SID: 162232764
• PubChem CID: 10878836

CALCULATED PROPERTIES

• Acid pKa: 18.822325
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.247694
• LogD (pH = 7.4): -2.247694
• Log P: -2.247694
• Molar Refractivity: 60.5143 cm^3
• Polarizability: 19.203337 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 93%
• Empirical Formula (Hill Notation): C12H19NO3

DETAILS

Sigma Aldrich - 309354

Other Notes
remainder benzyltrimethylammonium iodide