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6850-27-7 molecular structure
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acetic acid; trimethylamine

ChemBase ID: 158222
Molecular Formular: C5H13NO2
Molecular Mass: 119.16222
Monoisotopic Mass: 119.09462866
SMILES and InChIs

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

Cite this record

CBID:158222 http://www.chembase.cn/molecule-158222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
6850-27-7
MDL Number
MFCD00800301
PubChem SID
24889633
162252358
PubChem CID
10197671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
92286 external link Add to cart Please log in.
Data Source Data ID
PubChem 10197671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.54344  H Acceptors
H Donor LogD (pH = 5.5) -1.2242727 
LogD (pH = 7.4) -2.9968748  Log P -0.22334571 
Molar Refractivity 12.6437 cm3 Polarizability 5.030792 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λ: 260 nm Amax: 0.02 expand Show data source
λ: 280 nm Amax: 0.02 expand Show data source
pH
6.5-7.5 (25 °C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Concentration
~1.0 M expand Show data source
Grade
for HPLC expand Show data source
Impurities
insoluble matter, passes filter test expand Show data source
Cation Traces
Al: ≤1 mg/kg expand Show data source
As: ≤0.1 mg/kg expand Show data source
Ba: ≤1 mg/kg expand Show data source
Bi: ≤1 mg/kg expand Show data source
Ca: ≤5 mg/kg expand Show data source
Cd: ≤1 mg/kg expand Show data source
Co: ≤1 mg/kg expand Show data source
Cr: ≤1 mg/kg expand Show data source
Cu: ≤1 mg/kg expand Show data source
Fe: ≤1 mg/kg expand Show data source
K: ≤20 mg/kg expand Show data source
Li: ≤1 mg/kg expand Show data source
Mg: ≤1 mg/kg expand Show data source
Mn: ≤1 mg/kg expand Show data source
Na: ≤20 mg/kg expand Show data source
Ni: ≤1 mg/kg expand Show data source
Pb: ≤1 mg/kg expand Show data source
Sr: ≤1 mg/kg expand Show data source
Zn: ≤1 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤5 mg/kg expand Show data source
sulfate (SO42-): ≤5 mg/kg expand Show data source
λ
neat expand Show data source
Linear Formula
(CH3)3N · CH3COOH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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