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Isopropyl Nitrate
CAS: 1712-64-7 | C3H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1712-64-7
Molecular Formula:
C3H7NO3
Molecular Mass:
105.09 g/mol
Names and Synonyms:
Isopropyl Nitrate
Nitric acid, 1-methylethyl ester
Isopropyl nitrate
Nitric acid, isopropyl ester
2-Propyl nitrate
NSC 88934
Propan-2-yl nitrate
Identifiers:
SMILES:
CC(C)O[N+](=O)[O-]
InChI:
InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3
Key Properties
Boiling Point
100 °C
CAS Common Chemistry
Melting Point
<0 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.09 g/mol | CAS Common Chemistry |
| 105.09299999999999 g/mol | RDKit | |
| 105.042593084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopropyl_nitrate | CAS Common Chemistry |
| Boiling Point | 100 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GAPFWGOSHOCNBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <0 °C | CAS Common Chemistry |
| Name | Isopropyl nitrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 0.6031 | RDKit |
| Molar Refractivity | 23.215399999999992 | RDKit |
