ChemicalBook CAS DataBase List 630-18-2

630-18-2

Name	TRIMETHYLACETONITRILE
CAS	630-18-2
EINECS(EC#)	211-133-0
Molecular Formula	C5H9N
MDL Number	MFCD00001847
Molecular Weight	83.13
MOL File	630-18-2.mol

Chemical Properties

Appearance	CLEAR COLOURLESS LIQUID
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.)
Fp	40 °F
storage temp.	2-8°C
form	Liquid
color	Clear colorless
Water Solubility	Miscible with ethanol, acetone and toluene. Slightly miscible with water.
Specific Heat Capacity	Cp(liquid):179.4J/(g·K),at 25℃
BRN	1361449
Dielectric constant	20.09
Exposure limits	NIOSH: IDLH 25 mg/m3
InChI	InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
InChIKey	JAMNHZBIQDNHMM-UHFFFAOYSA-N
SMILES	C(#N)C(C)(C)C
CAS DataBase Reference	630-18-2(CAS DataBase Reference)
EPA Substance Registry System	Propanenitrile, 2,2-dimethyl- (630-18-2)

Safety Data

Symbol(GHS)	GHS02,GHS06
Signal word	Danger
Hazard statements	H225-H301+H311+H331
Precautionary statements	P210-P233-P280-P301+P310-P303+P361+P353-P304+P340+P311
Hazard Codes	F,T,Xi
Risk Statements	R11:Highly Flammable. R23/24/25:Toxic by inhalation, in contact with skin and if swallowed . R36:Irritating to the eyes. less more
Safety Statements	S16:Keep away from sources of ignition-No smoking . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S7/9:Keep container tightly closed and in a well-ventilated place . less more
RIDADR	UN 1993 3/PG 2
WGK Germany	3
F	19
Hazard Note	Irritant
TSCA	Yes
REACH Registrations	Active
HazardClass	3
PackingGroup	II
HS Code	29269090
Storage Class	3 - Flammable liquids
Hazard Classifications	Acute Tox. 3 Dermal Acute Tox. 3 Inhalation Acute Tox. 3 Oral Flam. Liq. 2

Raw materials And Preparation Products

Hazard Information

Description

Trimethylacetonitrile(630-18-2) 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

Uses

Trimethylacetonitrile(630-18-2) 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.

Application

Trimethylacetonitrile(630-18-2) 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.

Questions And Answer

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630-18-2

Chemical Properties

Safety Data

Raw materials And Preparation Products

Raw materials

Preparation Products

Hazard Information

Description

Chemical Properties

Uses

Application

Purification Methods

References

Questions And Answer

Hydrogenation of trimethylacetonitrile

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