Back to Search
Amyl Nitrate
CAS: 1002-16-0 | C5H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1002-16-0
Molecular Formula:
C5H11NO3
Molecular Mass:
133.15 g/mol
Names and Synonyms:
Amyl Nitrate
Nitric acid, pentyl ester
Pentyl nitrate
n-Pentyl nitrate
Amyl nitrate
1-Pentyl nitrate
Identifiers:
SMILES:
CCCCCO[N+](=O)[O-]
InChI:
InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
Key Properties
Boiling Point
157 °C
CAS Common Chemistry
Melting Point
<0 °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 | 133.15 g/mol | CAS Common Chemistry |
| 133.147 g/mol | RDKit | |
| 133.073893212 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Amyl_nitrate | CAS Common Chemistry |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)OCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSNWZBCBUUSSQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <0 °C | CAS Common Chemistry |
| Name | Amyl nitrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 1.3849 | RDKit |
| Molar Refractivity | 32.47139999999999 | RDKit |
