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Molecule
Bis(2-Cyanoethyl) Ether
CAS: 1656-48-0 · C6H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1656-48-0
- Molecular Formula
- C6H8N2O
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
1656-48-0
SMILES
N#CCCOCCC#N
InChI Key
BCGCCTGNWPKXJL-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
Names and Synonyms
- Bis(2-Cyanoethyl) Ether Common Name
- Propanenitrile, 3,3′-oxybis- Synonym
- Propionitrile, 3,3′-oxydi- Synonym
- 3,3′-Oxybis[propanenitrile] Synonym
- β,β′-Dicyanodiethyl ether Synonym
- β,β′-Oxydipropionitrile Synonym
- 3,3′-Oxydipropionitrile Synonym
- Bis(2-cyanoethyl) ether Synonym
- β,β′-Bis(cyanoethyl) ether Synonym
- Bis(β-cyanoethyl) ether Synonym
- Bis(propionitrile) ether Synonym
- 3,3′-Oxybispropionitrile Synonym
- 2,2′-Dicyanodiethyl ether Synonym
- NSC 7769 Synonym
- 2-Cyanoethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.143 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0482 g/cm3 @ 25 °C | 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 |
| 56.81 Ų | RDKit | |
| LogP | 0.83036 | RDKit |
| 0.8304 | RDKit | |
| Molar Refractivity | 31.27899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 124.063662876 g/mol | RDKit |
| Boiling Point | 161-162 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 124.14 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O.
