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Molecule
Amyl Nitrite
CAS: 463-04-7 · C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 463-04-7
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
463-04-7
SMILES
CCCCCON=O
InChI Key
CSDTZUBPSYWZDX-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
Names and Synonyms
- Amyl Nitrite Common Name
- Nitrous acid, pentyl ester Synonym
- Pentyl nitrite Synonym
- n-Amyl nitrite Synonym
- Nitramyl Synonym
- Amyl nitrite Synonym
- 1-Pentyl nitrite Synonym
- n-Pentyl nitrite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.148 g/mol | RDKit | |
| Boiling Point | 104.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=NOCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSDTZUBPSYWZDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amyl nitrite | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.8745999999999998 | RDKit |
| 1.8746 | RDKit | |
| Molar Refractivity | 31.271999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
