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3-Morpholinone
CAS: 109-11-5 | C4H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-11-5
Molecular Formula:
C4H7NO2
Molecular Weight:
101.105 g/mol
Names and Synonyms:
3-Morpholinone
3-Morpholinone
3-Ketomorpholine
3-Oxomorpholine
NSC 11688
3-Morpholone
Identifiers:
SMILES:
OC1=NCCOC1
InChI:
InChI=1S/C4H7NO2/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 101.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NCCOC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO2/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=VSEAAEQOQBMPQF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 105 °C None | Legacy Database |
| cas-name | 3-Morpholinone None | Legacy Database |
| LogP | -0.026899999999999924 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.105 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 | 1 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 | 41.82000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.749799999999993 | RDKit |
