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Ethyl 5-Methylisoxazole-3-Carboxylate
CAS: 3209-72-1 | C7H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3209-72-1
Molecular Formula:
C7H9NO3
Molecular Mass:
155.15 g/mol
Names and Synonyms:
Ethyl 5-Methylisoxazole-3-Carboxylate
3-Isoxazolecarboxylic acid, 5-methyl-, ethyl ester
Ethyl 5-methylisoxazole-3-carboxylate
5-Methylisoxazole-3-carboxylic acid ethyl ester
Ethyl 5-methylisoxazle-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc(C)on1
InChI:
InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3
Key Properties
Boiling Point
130 °C @ Press: 33 Torr
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 | 155.15 g/mol | CAS Common Chemistry |
| 155.153 g/mol | RDKit | |
| 155.058243148 g/mol | RDKit | |
| Boiling Point | 130 °C @ Press: 33 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.15972 | RDKit |
| Molar Refractivity | 37.1965 | RDKit |
