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Trimethylamine N-Oxide
CAS: 1184-78-7 | C3H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1184-78-7
Molecular Formula:
C3H9NO
Molecular Weight:
75.11099999999999 g/mol
Names and Synonyms:
Trimethylamine N-Oxide
Synonym
Trimethylamine, N-oxide
Synonym
Methanamine, N,N-dimethyl-, N-oxide
Synonym
TMAO
Synonym
Trimethylamine oxide
Synonym
Triox
Synonym
N,N-Dimethylmethanamine N-oxide
Synonym
NSC 408426
Synonym
Identifiers:
SMILES:
C[N+](C)(C)[O-]
InChI:
InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
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 | 75.11099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 75.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 23.06 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.1903999999999999 | RDKit |
| molecular_mass | 75.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trimethylamine_N-oxide None | Legacy Database |
| cas-canonical-smile | O=N(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 208 °C None | Legacy Database |
| cas-name | Trimethylamine oxide None | Legacy Database |
| wikipedia-name | Trimethylamine N-oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.399399999999996 | RDKit |