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Ethyl Nitrite
CAS: 109-95-5 | C2H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-95-5
Molecular Formula:
C2H5NO2
Molecular Weight:
75.067 g/mol
Names and Synonyms:
Ethyl Nitrite
Synonym
Nitrous acid, ethyl ester
Synonym
Spirit of ethyl nitrite
Synonym
Sweet spirit of niter
Synonym
Ethyl nitrite
Synonym
Nitrosyl ethoxide
Synonym
Nitrous ether
Synonym
Nitrous ethyl ether
Synonym
Identifiers:
SMILES:
CCON=O
InChI:
InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 75.07 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_nitrite None | Legacy Database |
| cas-boiling-point | 17 °C None | Legacy Database |
| cas-canonical-smile | O=NOCC None | Legacy Database |
| cas-density | 0.90 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QQZWEECEMNQSTG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl nitrite None | Legacy Database |
| wikipedia-name | Ethyl nitrite None | Legacy Database |
| LogP | 0.7043 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 75.067 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 75.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.66 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.421 | RDKit |