Back to Search
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 |