Back to Search
1-Nitrobutane
CAS: 627-05-4 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-05-4
Molecular Formula:
C4H9NO2
Molecular Weight:
103.12099999999998 g/mol
Names and Synonyms:
1-Nitrobutane
Butane, 1-nitro-
1-Nitrobutane
NSC 3648
Identifiers:
SMILES:
CCCC[N+](=O)[O-]
InChI:
InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.12099999999998 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 | 2 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 | 43.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0632000000000001 | RDKit |
| molecular_mass | 103.12 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| cas-boiling-point | 153 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)CCCC None | Legacy Database |
| cas-density | 0.972 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NALZTFARIYUCBY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -81.33 °C None | Legacy Database |
| cas-name | 1-Nitrobutane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.76939999999999 | RDKit |
