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Trimethyloxazole
CAS: 20662-84-4 | C6H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20662-84-4
Molecular Formula:
C6H9NO
Molecular Weight:
111.14399999999998 g/mol
Names and Synonyms:
Trimethyloxazole
Oxazole, 2,4,5-trimethyl-
Oxazole, trimethyl-
2,4,5-Trimethyloxazole
Trimethyloxazole
2,4,5-Trimethyl-1,3-oxazole
Identifiers:
SMILES:
Cc1nc(C)c(C)o1
InChI:
InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.14399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.068413908 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 | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.59986 | RDKit |
| molecular_mass | 111.14 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 134 °C None | Legacy Database |
| cas-canonical-smile | N1=C(OC(=C1C)C)C None | Legacy Database |
| cas-density | 0.9566 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZRLDBDZSLLGDOX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Trimethyloxazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.713999999999988 | RDKit |
