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Molecule
Propyl Nitrite
CAS: 543-67-9 · C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 543-67-9
- Molecular Formula
- C3H7NO2
- Molecular Mass
- 89.09 g/mol
Identifiers
CAS Registry Number
543-67-9
SMILES
CCCON=O
InChI Key
KAOQVXHBVNKNHA-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3
Names and Synonyms
- Propyl Nitrite Common Name
- Nitrous acid, propyl ester Synonym
- Propyl nitrite Synonym
- Nitrous acid n-propyl ester Synonym
- n-Propyl nitrite Synonym
- Propanol nitrite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.09 g/mol | CAS Common Chemistry |
| 89.094 g/mol | RDKit | |
| Boiling Point | 48 °C | CAS Common Chemistry |
| Canonical SMILES | O=NOCCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KAOQVXHBVNKNHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propyl nitrite | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.0944 | RDKit |
| Molar Refractivity | 22.037999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 89.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 89.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO2.
