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3-Methyl-2-Oxazolidinone
CAS: 19836-78-3 | C4H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19836-78-3
Molecular Formula:
C4H7NO2
Molecular Weight:
101.10499999999999 g/mol
Names and Synonyms:
3-Methyl-2-Oxazolidinone
3-Methyloxazolidinone
3-Methyl-1,3-oxazolidine-2-one
3-Methyl-1,3-oxazolidin-2-one
N-Methyl-2-oxazolidone
N-Methyl-2-oxazolidinone
3-Methyl-2-oxazolidinone
2-Oxazolidinone, 3-methyl-
Identifiers:
SMILES:
CN1CCOC1=O
InChI:
InChI=1S/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.54 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.06840000000000002 | RDKit |
| molecular_mass | 101.10 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| cas-boiling-point | 180 °C @ Press: 1.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCCN1C None | Legacy Database |
| cas-density | 1.1683 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VWIIJDNADIEEDB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 29.03 °C None | Legacy Database |
| cas-name | 3-Methyl-2-oxazolidinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.977999999999987 | RDKit |
