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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
Molecular Weight:
105.09299999999999 g/mol
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 105.09299999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 105.042593084 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| Physical Properties | LogP | 0.6047 | RDKit |
| molecular_mass | 105.09 g/mol | Legacy Database | |
| density | 1.05 g/cm³ | Legacy Database | |
| cas-boiling-point | 110 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)OCCC | Legacy Database | |
| cas-density | 1.0538 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=JNTOKFNBDFMTIV-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -100 °C | Legacy Database | |
| cas-name | Propyl nitrate | Legacy Database | |
| Molar | Molar Refractivity | 23.237399999999994 | RDKit |
