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Molecule
N-Methylmorpholine N-Oxide
CAS: 7529-22-8 · C5H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7529-22-8
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
7529-22-8
SMILES
C[N+]1([O-])CCOCC1
InChI Key
LFTLOKWAGJYHHR-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3
Names and Synonyms
- N-Methylmorpholine N-Oxide Common Name
- Morpholine, 4-methyl-, 4-oxide Synonym
- N-Methylmorpholine oxide Synonym
- N-Methylmorpholine N-oxide Synonym
- 4-Methylmorpholine N-oxide Synonym
- 4-Methylmorpholine oxide Synonym
- 4-Methylmorpholine 4-oxide Synonym
- NMO Synonym
- NMMO Synonym
- N-methylmorpholine N-oxide Synonym
- NSC 73198 Synonym
- NSC 82153 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.14800000000001 g/mol | RDKit | |
| 117.148 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Methylmorpholine_N-oxide | CAS Common Chemistry |
| Canonical SMILES | O=N1(C)CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFTLOKWAGJYHHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-76 °C | CAS Common Chemistry |
| Name | N-methylmorpholine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.29 Ų | RDKit |
| 30.46 Ų | chempirical lib | |
| LogP | -0.039000000000000146 | RDKit |
| -0.039 | RDKit | |
| Molar Refractivity | 30.104399999999984 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
