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Molecule
Trimethyloxazole
CAS: 20662-84-4 · C6H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20662-84-4
- Molecular Formula
- C6H9NO
- Molecular Mass
- 111.14 g/mol
Identifiers
CAS Registry Number
20662-84-4
SMILES
Cc1nc(C)c(C)o1
InChI Key
ZRLDBDZSLLGDOX-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3
Names and Synonyms
- Trimethyloxazole Synonym
- Oxazole, 2,4,5-trimethyl- Synonym
- Oxazole, trimethyl- Synonym
- 2,4,5-Trimethyloxazole Synonym
- Trimethyloxazole Synonym
- 2,4,5-Trimethyl-1,3-oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.14399999999998 g/mol | RDKit | |
| 111.144 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9566 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 134 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(OC(=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRLDBDZSLLGDOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimethyloxazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.59986 | RDKit |
| 1.5999 | RDKit | |
| Molar Refractivity | 30.713999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 111.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
80
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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.
External Resources
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MW = 111.14 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO.
