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Isoamyl Nitrite
CAS: 110-46-3 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-46-3
Molecular Formula:
C5H11NO2
Molecular Weight:
117.148 g/mol
Names and Synonyms:
Isoamyl Nitrite
Nitrous acid, 3-methylbutyl ester
Isopentyl alcohol, nitrite
Isoamyl nitrite
Isopentyl nitrite
3-Methylbutanol nitrite
Vaporole
Nitrous acid, isopentyl ester
3-Methylbutyl nitrite
Amyl nitrite
Aspiral
Nitramyl
Pentyl nitrite
NSC 7903
Identifiers:
SMILES:
CC(C)CCON=O
InChI:
InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3
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 | 117.148 g/mol | RDKit |
| Exact | Exact Molecular Weight | 117.078978592 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 38.66 Ų | RDKit |
| Physical Properties | LogP | 1.7305 | RDKit |
| molecular_mass | 117.15 g/mol | Legacy Database | |
| density | 0.88 g/cm³ | Legacy Database | |
| cas-boiling-point | 99.2 °C | Legacy Database | |
| cas-canonical-smile | O=NOCCC(C)C | Legacy Database | |
| cas-density | 0.875 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=OWFXIOWLTKNBAP-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Isoamyl nitrite | Legacy Database | |
| Molar | Molar Refractivity | 31.201999999999988 | RDKit |
