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2,4-Dimethyloxazole
CAS: 7208-05-1 | C5H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7208-05-1
Molecular Formula:
C5H7NO
Molecular Mass:
97.12 g/mol
Names and Synonyms:
2,4-Dimethyloxazole
Oxazole, 2,4-dimethyl-
2,4-Dimethyloxazole
2,4-Dimethyl-1,3-oxazole
Identifiers:
SMILES:
Cc1coc(C)n1
InChI:
InChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3
Key Properties
Boiling Point
108 °C
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.12 g/mol | CAS Common Chemistry |
| 97.117 g/mol | RDKit | |
| 97.052763844 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9757 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 108 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(OC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSOZJOZKEVZLKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dimethyloxazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 1.29144 | RDKit |
| Molar Refractivity | 25.976999999999993 | RDKit |
