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Molecule
Isoamyl Nitrate
CAS: 543-87-3 · C5H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 543-87-3
- Molecular Formula
- C5H11NO3
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
543-87-3
SMILES
CC(C)CCO[N+](=O)[O-]
InChI Key
NTHGIYFSMNNHSC-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3
Names and Synonyms
- Isoamyl Nitrate Common Name
- 1-Butanol, 3-methyl-, 1-nitrate Synonym
- Isopentyl alcohol, nitrate Synonym
- Isopentyl nitrate Synonym
- 1-Butanol, 3-methyl-, nitrate Synonym
- Iso-Amylnitrate Synonym
- Isoamyl nitrate Synonym
- 3-Methylbutyl nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.147 g/mol | RDKit | |
| Boiling Point | 148 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)OCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTHGIYFSMNNHSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <0 °C | CAS Common Chemistry |
| Name | Isoamyl nitrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.2408 | RDKit |
| Molar Refractivity | 32.40139999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 133.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO3.
