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Molecule
3,5-Dimethyl-4-Isoxazolecarboxylic Acid
CAS: 2510-36-3 · C6H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2510-36-3
- Molecular Formula
- C6H7NO3
- Molecular Mass
- 141.13 g/mol
Identifiers
CAS Registry Number
2510-36-3
SMILES
Cc1noc(C)c1C(=O)O
InChI Key
IJEUISLJVBUNRE-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)
Names and Synonyms
- 3,5-Dimethyl-4-Isoxazolecarboxylic Acid Systematic Name
- 4-Isoxazolecarboxylic acid, 3,5-dimethyl- Synonym
- 3,5-Dimethyl-4-isoxazolecarboxylic acid Synonym
- 4-Carboxy-3,5-dimethylisoxazole Synonym
- 3,5-Dimethyl-1,2-oxazole-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.13 g/mol | CAS Common Chemistry |
| 141.126 g/mol | RDKit | |
| 142.134 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(=NOC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=IJEUISLJVBUNRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C | CAS Common Chemistry |
| Name | 3,5-Dimethyl-4-isoxazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 0.9896400000000001 | RDKit |
| 0.9896 | RDKit | |
| Molar Refractivity | 32.93629999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 141.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 141.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO3.
