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Molecule
2,4,5-Trimethyl-3-Oxazoline
CAS: 22694-96-8 · C6H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22694-96-8
- Molecular Formula
- C6H11NO
- Molecular Mass
- 113.16 g/mol
Identifiers
CAS Registry Number
22694-96-8
SMILES
CC1=NC(C)OC1C
InChI Key
YFSGRMONVCFYTC-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3
Names and Synonyms
- 2,4,5-Trimethyl-3-Oxazoline Systematic Name
- Oxazole, 2,5-dihydro-2,4,5-trimethyl- Synonym
- 3-Oxazoline, 2,4,5-trimethyl- Synonym
- 2,5-Dihydro-2,4,5-trimethyloxazole Synonym
- 2,4,5-Trimethyl-3-oxazoline Synonym
- 2,4,5-Trimethyl-Δ3-oxazoline Synonym
- 2,4,5-Trimethyl-2,5-dihydro-1,3-oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| 113.15999999999998 g/mol | RDKit | |
| Canonical SMILES | N1=C(C)C(OC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFSGRMONVCFYTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5-Trimethyl-3-oxazoline | 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 | 0 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 1.212 | RDKit |
| Molar Refractivity | 33.11799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 113.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 113.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO.
