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Molecule
2-Ethylhexyl Nitrate
CAS: 27247-96-7 · C8H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27247-96-7
- Molecular Formula
- C8H17NO3
- Molecular Mass
- 175.23 g/mol
Identifiers
CAS Registry Number
27247-96-7
SMILES
CCCCC(CC)CO[N+](=O)[O-]
InChI Key
NKRVGWFEFKCZAP-UHFFFAOYSA-N
InChI
InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3
Names and Synonyms
- 2-Ethylhexyl Nitrate Systematic Name
- Nitric acid, 2-ethylhexyl ester Synonym
- 2-Ethylhexyl nitrate Synonym
- Nitronal Synonym
- Miakron 2000 Synonym
- Hitec 4348 Synonym
- 2-Ethyl-1-hexyl nitrate Synonym
- 2-Ethylhexanol nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.22799999999998 g/mol | RDKit | |
| 175.228 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKRVGWFEFKCZAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl nitrate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.4111000000000002 | RDKit |
| 2.4111 | RDKit | |
| Molar Refractivity | 46.25240000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 175.120843404 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 = 175.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17NO3.
