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4-Methyloxazole
CAS: 693-93-6 | C4H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-93-6
Molecular Formula:
C4H5NO
Molecular Mass:
83.09 g/mol
Names and Synonyms:
4-Methyloxazole
Oxazole, 4-methyl-
4-Methyloxazole
Identifiers:
SMILES:
Cc1cocn1
InChI:
InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3
Key Properties
Boiling Point
88 °C
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 | 83.09 g/mol | CAS Common Chemistry |
| 83.03711378 g/mol | RDKit | |
| Boiling Point | 88 °C | CAS Common Chemistry |
| Canonical SMILES | N1=COC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUMREIFKTMLCAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyloxazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 0.98302 | RDKit |
| Molar Refractivity | 21.239999999999995 | RDKit |
