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Diethylene Glycol Dinitrate
CAS: 693-21-0 | C4H8N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-21-0
Molecular Formula:
C4H8N2O7
Molecular Mass:
196.11 g/mol
Names and Synonyms:
Diethylene Glycol Dinitrate
Ethanol, 2,2′-oxybis-, 1,1′-dinitrate
Diethylene glycol, dinitrate
Ethanol, 2,2′-oxybis-, dinitrate
Diglycol dinitrate
Dinitrodiglycol
Oxydiethylene nitrate
2,2′-Oxydiethanol dinitrate
DEGDN
DEGN
Diethylene glycol dinitrate
2-(2-Nitrooxyethoxy)ethyl Nitrate
Identifiers:
SMILES:
O=[N+]([O-])OCCOCCO[N+](=O)[O-]
InChI:
InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2
Key Properties
Boiling Point
139 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
2 °C
CAS Common Chemistry
Density
1.39 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 | 196.11 g/mol | CAS Common Chemistry |
| 196.11499999999998 g/mol | RDKit | |
| 196.033150596 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3890 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethylene_glycol_dinitrate | CAS Common Chemistry |
| Boiling Point | 139 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)OCCOCCON(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LYAGTVMJGHTIDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2 °C | CAS Common Chemistry |
| Name | Diethylene glycol dinitrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.97000000000003 Ų | RDKit |
| LogP | -0.5804 | RDKit |
| Molar Refractivity | 36.71180000000001 | RDKit |
