Back to Search
Amyl Nitrite
CAS: 463-04-7 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
463-04-7
Molecular Formula:
C5H11NO2
Molecular Weight:
117.148 g/mol
Names and Synonyms:
Amyl Nitrite
n-Pentyl nitrite
1-Pentyl nitrite
Amyl nitrite
Nitramyl
n-Amyl nitrite
Pentyl nitrite
Nitrous acid, pentyl ester
Identifiers:
SMILES:
CCCCCON=O
InChI:
InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.148 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.66 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8745999999999998 | RDKit |
| molecular_mass | 117.15 g/mol | Legacy Database |
| cas-boiling-point | 104.5 °C None | Legacy Database |
| cas-canonical-smile | O=NOCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CSDTZUBPSYWZDX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Amyl nitrite None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.271999999999988 | RDKit |
