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HomeProduct name listTrimethylacetonitrile

Trimethylacetonitrile

Synonym(s):tert-Butyl cyanide;Pivalonitrile

  • CAS NO.:630-18-2
  • Empirical Formula: C5H9N
  • Molecular Weight: 83.13
  • MDL number: MFCD00001847
  • EINECS: 211-133-0
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-04-01 18:07:32
Trimethylacetonitrile Structural

What is Trimethylacetonitrile?

Description

Trimethylacetonitrile is a colorless and transparent liquid with high polarity and solubility. Its dielectric constant varies with temperature and frequency. At room temperature, the dielectric constant of trimethylacetonitrile is approximately 37.5, which gradually decreases at high temperatures. The high dielectric constant of trimethylacetonitrile makes it widely used in the field of electrochemistry. For example, in electrochemical reactions, trimethylacetonitrile can be used as a solvent and electrolyte to improve the efficiency and rate of the reaction. At the same time, trimethylacetonitrile can also be used as a dielectric for capacitors, to store charge and energy.

Chemical properties

CLEAR COLOURLESS LIQUID

The Uses of Trimethylacetonitrile

Trimethylacetonitrile used as a solvent and as a labile ligand in coordination chemistry. It is also used as an intermediate in organic synthesis. It is used in the presence of titanium(II) chloride and zinc to undergoes reductive coupling reaction of aromatic and aliphatic ketones including acyclic aliphatic ketones to give the corresponding pinacols.

What are the applications of Application

Trimethylacetonitrile can be used:
As an intermediate compound, it is a product of benzopyrimidine in the preparation of 6-substituted phenanthridines[1].
As a laboratory research material for the thermodynamic correlation index determination of chemistry, spectroscopic determination and reduction reaction studies with Grignard reagents[2-4].

Purification Methods

Purify it by a two-stage vacuum distillation and de-gas by the freeze-pump-thaw technique. Store it under vacuum at 0o. TOXIC, use an efficient fume hood. [Beilstein 2 IV 875.]

References

[1] JAN PAWLAS; Mikael B. A One-Pot Access to 6-Substituted Phenanthridines from Fluoroarenes and Nitriles via 1,2-Arynes[J]. Organic Letters, 2002. DOI:10.1021/ol026197c.
[2] T. MOHAMED. Computational (DFT and MP2) and spectral interpretations, normal coordinate analysis, force constants and barriers to internal rotations of Trimethylacetonitrile[J]. Journal of Theoretical & Computational Chemistry, 2016. DOI:10.1142/S0219633616500346.
[3] EDGAR F. WESTRUM JR. Aaron R. Trimethylacetonitrile. Low-temperature heat capacity, vapor pressure, and chemical thermodynamics of the crystalline, liquid, and gaseous phases[J]. The Journal of Physical Chemistry , 1967. DOI:10.1021/j100864a006.
[4] HARRY S. MOSHER; William T M. The Reduction of Trimethylacetonitrile with Grignard Reagents1[J]. Journal of the American Chemical Society, 1951. DOI:10.1021/ja01152a114.

Properties of Trimethylacetonitrile

Melting point: 15-16 °C (lit.)
Boiling point: 105-106 °C (lit.)
Density  0.752 g/mL at 25 °C (lit.)
refractive index  n20/D 1.377(lit.)
Flash point: 40 °F
storage temp.  Sealed in dry,Room Temperature
form  Liquid
color  Clear colorless
Water Solubility  Miscible with ethanol, acetone and toluene. Slightly miscible with water.
BRN  1361449
Exposure limits NIOSH: IDLH 25 mg/m3
Dielectric constant 20.09
InChI InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
CAS DataBase Reference 630-18-2(CAS DataBase Reference)
EPA Substance Registry System Propanenitrile, 2,2-dimethyl- (630-18-2)

Safety information for Trimethylacetonitrile

Signal word Danger
Pictogram(s)
ghs
Flame
Flammables
GHS02
ghs
Skull and Crossbones
Acute Toxicity
GHS06
GHS Hazard Statements H225:Flammable liquids
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P233:Keep container tightly closed.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.

Computed Descriptors for Trimethylacetonitrile

InChIKey JAMNHZBIQDNHMM-UHFFFAOYSA-N
SMILES C(#N)C(C)(C)C

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