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Molecule
Butyl Nitrate
CAS: 928-45-0 · C4H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 928-45-0
- Molecular Formula
- C4H9NO3
- Molecular Mass
- 119.12 g/mol
Identifiers
CAS Registry Number
928-45-0
SMILES
CCCCO[N+](=O)[O-]
InChI Key
QQHZPQUHCAKSOL-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3
Names and Synonyms
- Butyl Nitrate Synonym
- Nitric acid, butyl ester Synonym
- Butyl nitrate Synonym
- n-Butyl nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.12 g/mol | CAS Common Chemistry |
| 119.11999999999999 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.10153 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyl_nitrate | CAS Common Chemistry |
| Boiling Point | 133 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQHZPQUHCAKSOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <0 °C | CAS Common Chemistry |
| Name | Butyl nitrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 0.9948 | RDKit |
| Molar Refractivity | 27.85439999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 119.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 119.12 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO3.
