acetic acid; trimethylamine

• ChemBase ID: 158222
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: CC(=O)O.CN(C)C
• Canonical SMILES: CC(=O)O.CN(C)C
• InChI: InChI=1S/C3H9N.C2H4O2/c1-4(2)3;1-2(3)4/h1-3H3;1H3,(H,3,4)
• InChIKey: KYWVDGFGRYJLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; trimethylamine
• IUPAC Traditional name: acetic acid; trimethylamine
• Synonyms: Buffer solution 1 M pH 6.5-7.5 (volatile); Trimethylammonium acetate solution; Trimethylammonium acetate buffer; 缓冲溶液 1M pH 6.5-7.5（挥发性）

Database IDs

• CAS Number: 6850-27-7
• MDL Number: MFCD00800301
• PubChem SID: 24889633; 162252358
• PubChem CID: 10197671

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 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: 0.02
• pH: 6.5-7.5 (25 °C)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Concentration: ~1.0 M
• Grade: for HPLC
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤1 mg/kg; Bi: ≤1 mg/kg; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: ≤1 mg/kg; K: ≤20 mg/kg; Li: ≤1 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Sr: ≤1 mg/kg; Zn: ≤1 mg/kg
• Antion Traces: chloride (Cl-): ≤5 mg/kg; sulfate (SO42-): ≤5 mg/kg
• λ: neat
• Linear Formula: (CH3)3N · CH3COOH