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2,4,4-Trimethyl-2-Oxazoline
CAS: 1772-43-6 | C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1772-43-6
Molecular Formula:
C6H11NO
Molecular Weight:
113.15999999999998 g/mol
Names and Synonyms:
2,4,4-Trimethyl-2-Oxazoline
Oxazole, 4,5-dihydro-2,4,4-trimethyl-
2-Oxazoline, 2,4,4-trimethyl-
4,5-Dihydro-2,4,4-trimethyloxazole
2,4,4-Trimethyl-2-oxazoline
2,4,4-Trimethyl-1,3-oxazoline
NSC 107049
2,4,4-Trimethyl-4,5-dihydro-1,3-oxazole
2,4,4-Trimethyl-5H-1,3-oxazole
Identifiers:
SMILES:
CC1=NC(C)(C)CO1
InChI:
InChI=1S/C6H11NO/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 113.16 g/mol | Legacy Database |
| cas-boiling-point | 112 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N1=C(OCC1(C)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HZRZMHNRCSIQFT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,4,4-Trimethyl-2-oxazoline None | Legacy Database |
| LogP | 1.2136 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.15999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 21.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.139999999999986 | RDKit |
