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3,5-Dimethylisoxazole
CAS: 300-87-8 | C5H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
300-87-8
Molecular Formula:
C5H7NO
Molecular Weight:
97.117 g/mol
Names and Synonyms:
3,5-Dimethylisoxazole
Isoxazole, 3,5-dimethyl-
3,5-Dimethylisoxazole
U 21221
NSC 40798
3,5-Dimethyl-1,2-oxazole
Identifiers:
SMILES:
Cc1cc(C)on1
InChI:
InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3
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 |
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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 | 97.117 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.052763844 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 | 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 | 1.29144 | RDKit |
| molecular_mass | 97.12 g/mol | Legacy Database |
| cas-boiling-point | 143 °C None | Legacy Database |
| cas-canonical-smile | N=1OC(=CC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FICAQKBMCKEFDI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 143-145 °C None | Legacy Database |
| cas-name | 3,5-Dimethylisoxazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.976999999999993 | RDKit |
