carbonic acid; trimethylamine

• ChemBase ID: 158065
• Molecular Formular: C4H11NO3
• Molecular Mass: 121.13504
• Monoisotopic Mass: 121.07389322
• SMILES: CN(C)C.C(=O)(O)O
• Canonical SMILES: CN(C)C.OC(=O)O
• InChI: InChI=1S/C3H9N.CH2O3/c1-4(2)3;2-1(3)4/h1-3H3;(H2,2,3,4)
• InChIKey: ARGNFRQXCRRALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbonic acid; trimethylamine
• IUPAC Traditional name: soda; trimethylamine
• Synonyms: Trimethylammonium bicarbonate solution; Trimethylammonium bicarbonate buffer; 三甲基碳酸氢铵 溶液; 三甲基碳酸氢铵缓冲剂

Database IDs

• CAS Number: 58828-90-3
• MDL Number: MFCD10565651
• PubChem SID: 24850787; 162252201
• PubChem CID: 186184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.208248
• LogD (pH = 7.4): -1.966536
• Log P: 0.19016947
• Molar Refractivity: 19.9881 cm^3
• Polarizability: 7.800994 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λ: 260 nm Amax: ≤0.02; λ: 280 nm Amax: ≤0.01
• pH: 8.50±0.10

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 1 M in H2O
• Grade: for HPLC
• Evaporation Residue: ≤0.001%
• Description: 1 M pH 8.5
• λ: neat
• Linear Formula: (CH3)3N.H2CO3