Back to Search
Bis(2-Cyanoethyl) Ether
CAS: 1656-48-0 | C6H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1656-48-0
Molecular Formula:
C6H8N2O
Molecular Mass:
124.14 g/mol
Names and Synonyms:
Bis(2-Cyanoethyl) Ether
Propanenitrile, 3,3′-oxybis-
Propionitrile, 3,3′-oxydi-
3,3′-Oxybis[propanenitrile]
β,β′-Dicyanodiethyl ether
β,β′-Oxydipropionitrile
3,3′-Oxydipropionitrile
Bis(2-cyanoethyl) ether
β,β′-Bis(cyanoethyl) ether
Bis(β-cyanoethyl) ether
Bis(propionitrile) ether
3,3′-Oxybispropionitrile
2,2′-Dicyanodiethyl ether
NSC 7769
2-Cyanoethyl ether
Identifiers:
SMILES:
N#CCCOCCC#N
InChI:
InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
Key Properties
Boiling Point
161-162 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
50 °C
CAS Common Chemistry
Density
1.05 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.143 g/mol | RDKit | |
| 124.063662876 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0482 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 161-162 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCOCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BCGCCTGNWPKXJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | Bis(2-cyanoethyl) ether | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.809999999999995 Ų | RDKit |
| LogP | 0.83036 | RDKit |
| Molar Refractivity | 31.27899999999999 | RDKit |
