CAS No.18381-45-8,3-CYANOPROPIONALDEHYDE DIETHYL ACETAL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	18381-45-8
Name:	3-CYANOPROPIONALDEHYDE DIETHYL ACETAL
Article Data:	10

Formula:	C₈H₁₅NO₂
Molecular Weight:	157.213
Synonyms:	Propionaldehyde,3-cyano-, diethyl acetal (6CI,7CI);Succinaldehydonitrile, diethyl acetal(8CI);3-Cyanopropionaldehyde diethyl acetal;4,4-Diethoxybutanenitrile;4,4-Diethoxybutyronitrile;
EINECS:	242-263-6
Density:	0.94 g/cm³
Boiling Point:	235.9 °C at 760 mmHg
Flash Point:	90.6 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
PSA:	42.25000
LogP:	1.68928

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Specification

This chemical is called Butanenitrile, 4,4-diethoxy-, and its systematic name is 4,4-diethoxybutanenitrile. With the molecular formula of C₈H₁₅NO₂, its molecular weight is 157.21. The CAS registry number of this chemical is 18381-45-8. Additionally, its product categories are Acetals / Ketals / Ortho Esters; Organic Building Blocks; Oxygen Compounds.

Other characteristics of the Butanenitrile, 4,4-diethoxy- can be summarised as followings: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 2.19; (6)ACD/BCF (pH 7.4): 2.19; (7)ACD/KOC (pH 5.5): 60.95; (8)ACD/KOC (pH 7.4): 60.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 42.25 Å²; (13)Index of Refraction: 1.422; (14)Molar Refractivity: 42.47 cm³; (15)Molar Volume: 167 cm³; (16)Polarizability: 16.83×10^-24cm³; (17)Surface Tension: 31.3 dyne/cm; (18)Density: 0.94 g/cm³; (19)Flash Point: 90.6 °C; (20)Enthalpy of Vaporization: 47.27 kJ/mol; (21)Boiling Point: 235.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0489 mmHg at 25°C.

Uses of this chemical: The Butanenitrile, 4,4-diethoxy- could react with butyl-(1-ethyl-3-imino-3-phenyl-propenyl)-amine, and obtain the 3-(1-butyl-6-ethyl-4-phenyl-1,2-dihydro-pyrimidin-2-yl)-propionitrile. This reaction needs the reagent of BF₃*OEt₂, and the solvent of dioxane. The yield is 80 %. In addition, this reaction should be taken for 14 hours at the temperature of 80 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contacting with skin and if swallowed. Please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
1.SMILES: N#CCCC(OCC)OCC
2.InChI: InChI=1/C8H15NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-6H2,1-2H3
3.InChIKey: DRZCPHGVEATLFR-UHFFFAOYAV