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Molecule
Ethyl Nitrate
CAS: 625-58-1 · C2H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 625-58-1
- Molecular Formula
- C2H5NO3
- Molecular Mass
- 91.07 g/mol
Identifiers
CAS Registry Number
625-58-1
SMILES
CCO[N+](=O)[O-]
InChI Key
IDNUEBSJWINEMI-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3
Names and Synonyms
- Ethyl Nitrate Synonym
- Nitric acid, ethyl ester Synonym
- Ethyl nitrate Synonym
- NSC 8826 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Ethyl nitrate | CAS Common Chemistry |
| Melting Point | -94.6 °C | CAS Common Chemistry |
| Molecular Mass | 91.07 g/mol | CAS Common Chemistry |
| 91.06599999999999 g/mol | RDKit | |
| 91.066 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1084 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_nitrate | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDNUEBSJWINEMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 0.2146 | RDKit |
| Molar Refractivity | 18.620399999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 91.02694302 g/mol | RDKit |
| Boiling Point | 87.2 °C @ 762 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
120
100
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60
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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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Quick conversion
MW = 91.07 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
