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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 Weight:
91.06599999999999 g/mol
Names and Synonyms:
Ethyl Nitrate
Nitric acid, ethyl ester
Ethyl nitrate
NSC 8826
Identifiers:
SMILES:
CCO[N+](=O)[O-]
InChI:
InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 91.07 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_nitrate | Legacy Database | |
| cas-boiling-point | 87.2 °C @ Press: 762 Torr | Legacy Database | |
| cas-canonical-smile | O=N(=O)OCC | Legacy Database | |
| cas-density | 1.1084 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=IDNUEBSJWINEMI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -94.6 °C | Legacy Database | |
| cas-name | Ethyl nitrate | Legacy Database | |
| wikipedia-name | Ethyl nitrate | Legacy Database | |
| LogP | 0.2146 | RDKit | |
| Molecular | Molecular Weight | 91.06599999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 91.02694302 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 18.620399999999997 | RDKit |
