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Propyl Nitrite
CAS: 543-67-9 | C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
543-67-9
Molecular Formula:
C3H7NO2
Molecular Weight:
89.094 g/mol
Names and Synonyms:
Propyl Nitrite
Common Name
Propanol nitrite
Synonym
n-Propyl nitrite
Synonym
Nitrous acid n-propyl ester
Synonym
Propyl nitrite
Synonym
Nitrous acid, propyl ester
Synonym
Identifiers:
SMILES:
CCCON=O
InChI:
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3
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 |
|---|
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 |
|---|---|---|
| cas-inchi-key | InChIKey=KAOQVXHBVNKNHA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Propyl nitrite None | Legacy Database |
| LogP | 1.0944 | RDKit |
| molecular_mass | 89.09 g/mol | Legacy Database |
| cas-boiling-point | 48 °C None | Legacy Database |
| cas-canonical-smile | O=NOCCC None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 89.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 89.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 22.037999999999997 | RDKit |