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Molecule
Ethyl 5-Methylisoxazole-3-Carboxylate
CAS: 3209-72-1 · C7H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3209-72-1
- Molecular Formula
- C7H9NO3
- Molecular Mass
- 155.15 g/mol
Identifiers
CAS Registry Number
3209-72-1
SMILES
CCOC(=O)c1cc(C)on1
InChI Key
OCCIGHIQVMLYBZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3
Names and Synonyms
- Ethyl 5-Methylisoxazole-3-Carboxylate Common Name
- 3-Isoxazolecarboxylic acid, 5-methyl-, ethyl ester Synonym
- Ethyl 5-methylisoxazole-3-carboxylate Synonym
- 5-Methylisoxazole-3-carboxylic acid ethyl ester Synonym
- Ethyl 5-methylisoxazle-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.15 g/mol | CAS Common Chemistry |
| 155.153 g/mol | RDKit | |
| 156.161 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=NOC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCCIGHIQVMLYBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 5-methylisoxazole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.33 Ų | RDKit |
| 47.56 Ų | chempirical lib | |
| LogP | 1.15972 | RDKit |
| 1.1597 | RDKit | |
| Molar Refractivity | 37.1965 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 155.058243148 g/mol | RDKit |
| Boiling Point | 130 °C @ 33 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 155.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO3.
