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Propyl Nitrate
CAS: 627-13-4 | C3H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-13-4
Molecular Formula:
C3H7NO3
Names and Synonyms:
Propyl Nitrate
Nitric acid, propyl ester
Propyl nitrate
n-Propyl nitrate
Identifiers:
SMILES:
CCCO[N+](=O)[O-]
InChI:
InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/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
| Property | Value | Source |
|---|---|---|
| Molecular | 105.09299999999999 g/mol | RDKit |
| Exact | 105.042593084 g/mol | RDKit |
| Heavy | 7 count | RDKit |
| Hydrogen | 3 count | RDKit |
| 0 count | RDKit | |
| Rotatable | 3 count | RDKit |
| Aromatic | 0 count | RDKit |
| Topological | 52.370000000000005 Ų | RDKit |
| Physical Properties | 0.6047 | RDKit |
| 105.09 g/mol | Legacy Database | |
| 1.05 g/cm³ | Legacy Database | |
| 110 °C | Legacy Database | |
| O=N(=O)OCCC | Legacy Database | |
| 1.0538 g/cm3 @ Temp: 20 °C | Legacy Database | |
| InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3 | Legacy Database | |
| InChIKey=JNTOKFNBDFMTIV-UHFFFAOYSA-N | Legacy Database | |
| -100 °C | Legacy Database | |
| Propyl nitrate | Legacy Database | |
| Molar | 23.237399999999994 | RDKit |
Related Molecules
Other compounds with formula C3H7NO3
