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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 Mass
- 75.11 g/mol
Identifiers
CAS Registry Number
1184-78-7
SMILES
C[N+](C)(C)[O-]
InChI Key
UYPYRKYUKCHHIB-UHFFFAOYSA-N
InChI
InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 75.11 g/mol | CAS Common Chemistry |
| 75.11099999999999 g/mol | RDKit | |
| 75.111 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimethylamine_N-oxide | CAS Common Chemistry |
| Canonical SMILES | O=N(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | Trimethylamine oxide | CAS Common Chemistry |
| Trimethylamine N-oxide | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.06 Ų | RDKit |
| 21.23 Ų | chempirical lib | |
| LogP | 0.1903999999999999 | RDKit |
| 0.1904 | RDKit | |
| Molar Refractivity | 21.399399999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 75.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C3H9NO.
