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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 Mass:
117.15 g/mol
Names and Synonyms:
Amyl Nitrite
Nitrous acid, pentyl ester
Pentyl nitrite
n-Amyl nitrite
Nitramyl
Amyl nitrite
1-Pentyl nitrite
n-Pentyl nitrite
Identifiers:
SMILES:
CCCCCON=O
InChI:
InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
Key Properties
Boiling Point
104.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.148 g/mol | RDKit | |
| 117.078978592 g/mol | RDKit | |
| Boiling Point | 104.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=NOCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSDTZUBPSYWZDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amyl nitrite | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.8745999999999998 | RDKit |
| Molar Refractivity | 31.271999999999988 | RDKit |
Related Molecules
Other compounds with formula C5H11NO2
