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Molecule
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 Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
627-05-4
SMILES
CCCC[N+](=O)[O-]
InChI Key
NALZTFARIYUCBY-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3
Names and Synonyms
- 1-Nitrobutane Synonym
- Butane, 1-nitro- Synonym
- 1-Nitrobutane Synonym
- NSC 3648 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.12099999999998 g/mol | RDKit | |
| 103.121 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.972 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NALZTFARIYUCBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -81.33 °C | CAS Common Chemistry |
| Name | 1-Nitrobutane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.0632000000000001 | RDKit |
| 1.0632 | RDKit | |
| Molar Refractivity | 26.76939999999999 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 = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2.
