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Molecule
2-Ethyl-2-Oxazoline
CAS: 10431-98-8 · C5H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10431-98-8
- Molecular Formula
- C5H9NO
- Molecular Mass
- 99.13 g/mol
Identifiers
CAS Registry Number
10431-98-8
SMILES
CCC1=NCCO1
InChI Key
NYEZZYQZRQDLEH-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
Names and Synonyms
- 2-Ethyl-2-Oxazoline Systematic Name
- Oxazole, 2-ethyl-4,5-dihydro- Synonym
- 2-Oxazoline, 2-ethyl- Synonym
- 2-Ethyl-4,5-dihydrooxazole Synonym
- 2-Ethyl-2-oxazoline Synonym
- 2-Ethyloxazoline Synonym
- NSC 136557 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.133 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Ethyl-2-oxazoline | CAS Common Chemistry |
| Canonical SMILES | N1=C(OCC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYEZZYQZRQDLEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethyl-2-oxazoline | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 0.8251000000000001 | RDKit |
| 0.8251 | RDKit | |
| Molar Refractivity | 28.544999999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 99.068413908 g/mol | RDKit |
| Boiling Point | 56-58 °C @ 100 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 99.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO.
