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Acetonitrile, 2,2-diethoxy-

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Name

Acetonitrile, 2,2-diethoxy-

EINECS 228-111-1
CAS No. 6136-93-2 Density 0.963 g/cm3
Solubility Melting Point ?19-?18 °C(lit.)
Formula C6H11NO2 Boiling Point 167.1 °C at 760 mmHg
Molecular Weight 129.16 Flash Point 49.4 °C
Transport Information UN 1993 Appearance
Safety 16-26-27-36/37/39 Risk Codes 10-20/21/22-36/37/38
Molecular Structure Molecular Structure of 6136-93-2 (Acetonitrile,2,2-diethoxy-) Hazard Symbols HarmfulXn
Synonyms

Acetonitrile,diethoxy- (9CI);Formaldehyde, cyano-, diethyl acetal (6CI,7CI,8CI);Diethoxyacetonitrile;

 

Acetonitrile, 2,2-diethoxy- Specification

The IUPAC name of Acetonitrile, 2,2-diethoxy- is 2,2-diethoxyacetonitrile. With the CAS registry number 6136-93-2, it is also named as Diethoxyacetonitrile. The product's categories are C6 to C7; Cyanides / Nitriles; Nitrogen Compounds. It is stable under normal temperature and pressure. Additionally, this chemical should be kept away from fire, light and oxidants.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.72; (6)ACD/BCF (pH 7.4): 5.72; (7)ACD/KOC (pH 5.5): 121.32; (8)ACD/KOC (pH 7.4): 121.32; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.409; (13)Molar Refractivity: 33.2 cm3; (14)Molar Volume: 134 cm3; (15)Polarizability: 13.16×10-24 cm3; (16)Surface Tension: 30.8 dyne/cm; (17)Enthalpy of Vaporization: 40.35 kJ/mol; (18)Vapour Pressure: 1.73 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 129.078979; (21)MonoIsotopic Mass: 129.078979; (22)Topological Polar Surface Area: 42.2; (23)Heavy Atom Count: 9; (24)Complexity: 98.9.

Preparation of Acetonitrile, 2,2-diethoxy-: It can be obtained by triethoxymethane and trimethyl-silanecarbonitrile. This reaction needs catalytic agent BF3*Et2O at ambient temperature. The reaction time is 3 hours. The yield is 84%.

Uses of Acetonitrile, 2,2-diethoxy-: It can react with butyllithium to get 1-butyl-1-diethoxymethyl-pentylamine. This reaction needs solvent diethyl ether at ambient temperature. The reaction time is 3 hours. The yield is 95%.

When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. It is also harmful by inhalation, in contact with skin and if swallowed. What's more, this chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:N#CC(OCC)OCC
2. InChI:InChI=1/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H3 
3. InChIKey:UDELMRIGXNCYLU-UHFFFAOYAF

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