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N-Methylmorpholine N-Oxide
CAS: 7529-22-8 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7529-22-8
Molecular Formula:
C5H11NO2
Molecular Weight:
117.14800000000001 g/mol
Names and Synonyms:
N-Methylmorpholine N-Oxide
NSC 82153
NSC 73198
N-methylmorpholine N-oxide
NMMO
NMO
4-Methylmorpholine 4-oxide
4-Methylmorpholine oxide
4-Methylmorpholine N-oxide
N-Methylmorpholine N-oxide
N-Methylmorpholine oxide
Morpholine, 4-methyl-, 4-oxide
Identifiers:
SMILES:
C[N+]1([O-])CCOCC1
InChI:
InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 117.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N-Methylmorpholine_N-oxide | Legacy Database | |
| cas-canonical-smile | O=N1(C)CCOCC1 | Legacy Database | |
| cas-inchi | InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=LFTLOKWAGJYHHR-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 74-76 °C | Legacy Database | |
| cas-name | N-methylmorpholine N-oxide | Legacy Database | |
| wikipedia-name | N-Methylmorpholine N-oxide | Legacy Database | |
| LogP | -0.039000000000000146 | RDKit | |
| Molar | Molar Refractivity | 30.104399999999984 | RDKit |
| Molecular | Molecular Weight | 117.14800000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 117.078978592 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 32.29 Ų | RDKit |
