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Isopropyl Nitrite
CAS: 541-42-4 | C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-42-4
Molecular Formula:
C3H7NO2
Molecular Mass:
89.09 g/mol
Names and Synonyms:
Isopropyl Nitrite
Nitrous acid, 1-methylethyl ester
Nitrous acid, isopropyl ester
Isopropyl nitrite
Identifiers:
SMILES:
CC(C)ON=O
InChI:
InChI=1S/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3
Key Properties
Boiling Point
40 °C
CAS Common Chemistry
Density
0.87 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.09 g/mol | CAS Common Chemistry |
| 89.094 g/mol | RDKit | |
| 89.047678464 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8684 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 40 °C | CAS Common Chemistry |
| Canonical SMILES | O=NOC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKRDXYBATCVEMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl nitrite | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.0928 | RDKit |
| Molar Refractivity | 22.015999999999995 | RDKit |
