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3,5-Dimethyl-4-Isoxazolecarboxylic Acid
CAS: 2510-36-3 | C6H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2510-36-3
Molecular Formula:
C6H7NO3
Molecular Weight:
141.126 g/mol
Names and Synonyms:
3,5-Dimethyl-4-Isoxazolecarboxylic Acid
3,5-Dimethyl-1,2-oxazole-4-carboxylic acid
4-Carboxy-3,5-dimethylisoxazole
3,5-Dimethyl-4-isoxazolecarboxylic acid
4-Isoxazolecarboxylic acid, 3,5-dimethyl-
Identifiers:
SMILES:
Cc1noc(C)c1C(=O)O
InChI:
InChI=1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)
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 | 141.126 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.33 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9896400000000001 | RDKit |
| molecular_mass | 141.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C(=NOC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=IJEUISLJVBUNRE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42-43 °C None | Legacy Database |
| cas-name | 3,5-Dimethyl-4-isoxazolecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.93629999999999 | RDKit |
