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Molecule
Isoamyl Nitrite
CAS: 110-46-3 · C5H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-46-3
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
110-46-3
SMILES
CC(C)CCON=O
InChI Key
OWFXIOWLTKNBAP-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3
Names and Synonyms
- Isoamyl Nitrite Synonym
- Nitrous acid, 3-methylbutyl ester Synonym
- Isopentyl alcohol, nitrite Synonym
- Isoamyl nitrite Synonym
- Isopentyl nitrite Synonym
- 3-Methylbutanol nitrite Synonym
- Vaporole Synonym
- Nitrous acid, isopentyl ester Synonym
- 3-Methylbutyl nitrite Synonym
- Amyl nitrite Synonym
- Aspiral Synonym
- Nitramyl Synonym
- Pentyl nitrite Synonym
- NSC 7903 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 | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.875 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 99.2 °C | CAS Common Chemistry |
| Canonical SMILES | O=NOCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWFXIOWLTKNBAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl nitrite | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.7305 | RDKit |
| Molar Refractivity | 31.201999999999988 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 117.15 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
