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Molecule
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
Identifiers
CAS Registry Number
541-42-4
SMILES
CC(C)ON=O
InChI Key
SKRDXYBATCVEMS-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3
Names and Synonyms
- Isopropyl Nitrite Common Name
- Nitrous acid, 1-methylethyl ester Synonym
- Nitrous acid, isopropyl ester Synonym
- Isopropyl nitrite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.09 g/mol | CAS Common Chemistry |
| 89.094 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8684 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 89.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
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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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Quick conversion
MW = 89.09 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO2.
