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2-Methyl-2-Oxazoline
CAS: 1120-64-5 | C4H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-64-5
Molecular Formula:
C4H7NO
Molecular Mass:
85.11 g/mol
Names and Synonyms:
2-Methyl-2-Oxazoline
Oxazole, 4,5-dihydro-2-methyl-
2-Oxazoline, 2-methyl-
4,5-Dihydro-2-methyloxazole
2-Methyl-2-oxazoline
2-Methyloxazoline
NSC 43141
2-Methyl-4,5-dihydrooxazole
2-Methyl-4,5-dihydro-1,3-oxazole
Identifiers:
SMILES:
CC1=NCCO1
InChI:
InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3
Key Properties
Boiling Point
111 °C
CAS Common Chemistry
Density
0.99 g/cm³
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 | 85.11 g/mol | CAS Common Chemistry |
| 85.106 g/mol | RDKit | |
| 85.052763844 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9895 g/cm3 @ Temp: 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 |
| Molar Refractivity | 23.92799999999999 | RDKit |
