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Molecule
5-Ethoxy-4-Methyloxazole
CAS: 5006-20-2 · C6H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5006-20-2
- Molecular Formula
- C6H9NO2
- Molecular Mass
- 127.14 g/mol
Identifiers
CAS Registry Number
5006-20-2
SMILES
CCOc1ocnc1C
InChI Key
FWPDSAJKWKRRJD-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2/c1-3-8-6-5(2)7-4-9-6/h4H,3H2,1-2H3
Names and Synonyms
- 5-Ethoxy-4-Methyloxazole Systematic Name
- Oxazole, 5-ethoxy-4-methyl- Synonym
- 5-Ethoxy-4-methyloxazole Synonym
- 4-Methyl-5-ethoxyoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.14 g/mol | CAS Common Chemistry |
| 127.14299999999999 g/mol | RDKit | |
| 127.143 g/mol | RDKit | |
| 128.151 g/mol | chempirical lib | |
| Canonical SMILES | N1=COC(OCC)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c1-3-8-6-5(2)7-4-9-6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FWPDSAJKWKRRJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Ethoxy-4-methyloxazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.260000000000005 Ų | RDKit |
| 35.26 Ų | RDKit | |
| LogP | 1.3817199999999998 | RDKit |
| 1.3817 | RDKit | |
| Molar Refractivity | 32.40899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 127.063328528 g/mol | RDKit |
| Boiling Point | 78-80 °C @ 50 Torr | CAS Common Chemistry |
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 = 127.14 g/mol. Edit any field — others recompute live.
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