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Isobutyl Nitrite
CAS: 542-56-3 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-56-3
Molecular Formula:
C4H9NO2
Molecular Weight:
103.121 g/mol
Names and Synonyms:
Isobutyl Nitrite
2-Methylpropyl nitrite
Blackjack
iso-Butyl nitrite
Isobutyl nitrite
Nitrous acid, isobutyl ester
Nitrous acid, 2-methylpropyl ester
Identifiers:
SMILES:
CC(C)CON=O
InChI:
InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 103.12 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isobutyl_nitrite None | Legacy Database |
| cas-boiling-point | 67 °C None | Legacy Database |
| cas-canonical-smile | O=NOCC(C)C None | Legacy Database |
| cas-density | 0.870 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=APNSGVMLAYLYCT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Isobutyl nitrite None | Legacy Database |
| wikipedia-name | Isobutyl nitrite None | Legacy Database |
| LogP | 1.3404 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.121 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.66 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.58499999999999 | RDKit |
