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Molecule
Diethylene Glycol Dinitrate
CAS: 693-21-0 · C4H8N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 693-21-0
- Molecular Formula
- C4H8N2O7
- Molecular Mass
- 196.11 g/mol
Identifiers
CAS Registry Number
693-21-0
SMILES
O=[N+]([O-])OCCOCCO[N+](=O)[O-]
InChI Key
LYAGTVMJGHTIDH-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2
Names and Synonyms
- Diethylene Glycol Dinitrate Common Name
- Ethanol, 2,2′-oxybis-, 1,1′-dinitrate Synonym
- Diethylene glycol, dinitrate Synonym
- Ethanol, 2,2′-oxybis-, dinitrate Synonym
- Diglycol dinitrate Synonym
- Dinitrodiglycol Synonym
- Oxydiethylene nitrate Synonym
- 2,2′-Oxydiethanol dinitrate Synonym
- DEGDN Synonym
- DEGN Synonym
- Diethylene glycol dinitrate Synonym
- 2-(2-Nitrooxyethoxy)ethyl Nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.11 g/mol | CAS Common Chemistry |
| 196.11499999999998 g/mol | RDKit | |
| 196.115 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3890 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethylene_glycol_dinitrate | 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 |
| 113.97 Ų | RDKit | |
| 104.29 Ų | chempirical lib | |
| LogP | -0.5804 | RDKit |
| Molar Refractivity | 36.71180000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 196.033150596 g/mol | RDKit |
| Boiling Point | 139 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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 = 196.11 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
