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Molecule
Propyl Nitrate
CAS: 627-13-4 · C3H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 627-13-4
- Molecular Formula
- C3H7NO3
- Molecular Mass
- 105.09 g/mol
Identifiers
CAS Registry Number
627-13-4
SMILES
CCCO[N+](=O)[O-]
InChI Key
JNTOKFNBDFMTIV-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3
Names and Synonyms
- Propyl Nitrate Synonym
- Nitric acid, propyl ester Synonym
- Propyl nitrate Synonym
- n-Propyl nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.09 g/mol | CAS Common Chemistry |
| 105.09299999999999 g/mol | RDKit | |
| 105.093 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0538 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 110 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNTOKFNBDFMTIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -100 °C | CAS Common Chemistry |
| Name | Propyl nitrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 0.6047 | RDKit |
| Molar Refractivity | 23.237399999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 105.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 105.09 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO3.
