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2-Ethyl-2-Oxazoline
CAS: 10431-98-8 | C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10431-98-8
Molecular Formula:
C5H9NO
Molecular Weight:
99.133 g/mol
Names and Synonyms:
2-Ethyl-2-Oxazoline
NSC 136557
2-Ethyloxazoline
2-Ethyl-2-oxazoline
2-Ethyl-4,5-dihydrooxazole
2-Oxazoline, 2-ethyl-
Oxazole, 2-ethyl-4,5-dihydro-
Identifiers:
SMILES:
CCC1=NCCO1
InChI:
InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.133 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 21.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8251000000000001 | RDKit |
| molecular_mass | 99.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Ethyl-2-oxazoline None | Legacy Database |
| cas-boiling-point | 56-58 °C @ Press: 100 Torr None | Legacy Database |
| cas-canonical-smile | N1=C(OCC1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NYEZZYQZRQDLEH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethyl-2-oxazoline None | Legacy Database |
| wikipedia-name | 2-Ethyl-2-oxazoline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.544999999999987 | RDKit |
