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Molecule
2-Methyl-2-Oxazoline
CAS: 1120-64-5 · C4H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1120-64-5
- Molecular Formula
- C4H7NO
- Molecular Mass
- 85.11 g/mol
Identifiers
CAS Registry Number
1120-64-5
SMILES
CC1=NCCO1
InChI Key
GUXJXWKCUUWCLX-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3
Names and Synonyms
- 2-Methyl-2-Oxazoline Synonym
- Oxazole, 4,5-dihydro-2-methyl- Synonym
- 2-Oxazoline, 2-methyl- Synonym
- 4,5-Dihydro-2-methyloxazole Synonym
- 2-Methyl-2-oxazoline Synonym
- 2-Methyloxazoline Synonym
- NSC 43141 Synonym
- 2-Methyl-4,5-dihydrooxazole Synonym
- 2-Methyl-4,5-dihydro-1,3-oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.11 g/mol | CAS Common Chemistry |
| 85.106 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9895 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 111 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(OCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUXJXWKCUUWCLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-2-oxazoline | 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 | 0 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 0.43500000000000005 | RDKit |
| 0.435 | RDKit | |
| Molar Refractivity | 23.92799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 85.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 85.11 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO.
