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Molecule
Isobutyl Nitrite
CAS: 542-56-3 · C4H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 542-56-3
- Molecular Formula
- C4H9NO2
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
542-56-3
SMILES
CC(C)CON=O
InChI Key
APNSGVMLAYLYCT-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3
Names and Synonyms
- Isobutyl Nitrite Common Name
- Nitrous acid, 2-methylpropyl ester Synonym
- Nitrous acid, isobutyl ester Synonym
- Isobutyl nitrite Synonym
- iso-Butyl nitrite Synonym
- Blackjack Synonym
- 2-Methylpropyl nitrite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.121 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.870 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyl_nitrite | CAS Common Chemistry |
| Boiling Point | 67 °C | CAS Common Chemistry |
| Canonical SMILES | O=NOCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=APNSGVMLAYLYCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutyl nitrite | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.3404 | RDKit |
| Molar Refractivity | 26.58499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 103.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 103.12 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2.
