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Methanamine, N,N-Dimethyl-, N-Oxide, Dihydrate
CAS: 62637-93-8 | C3H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62637-93-8
Molecular Formula:
C3H13NO3
Molecular Weight:
111.14099999999999 g/mol
Names and Synonyms:
Methanamine, N,N-Dimethyl-, N-Oxide, Dihydrate
Methanamine, N,N-dimethyl-, N-oxide, dihydrate
Trimethylamine, N-oxide, dihydrate
Trimethylamine oxide dihydrate
Identifiers:
SMILES:
C[N+](C)(C)[O-].O.O
InChI:
InChI=1S/C3H9NO.2H2O/c1-4(2,3)5;;/h1-3H3;2*1H2
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 | 111.14 g/mol | Legacy Database |
| cas-canonical-smile | O=N(C)(C)C.O None | Legacy Database |
| cas-inchi | InChI=1S/C3H9NO.2H2O/c1-4(2,3)5;;/h1-3H3;2*1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PGFPZGKEDZGJQZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 96 °C None | Legacy Database |
| cas-name | Methanamine, N,N-dimethyl-, N-oxide, dihydrate None | Legacy Database |
| LogP | -1.4590000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.14099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.089543276 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 86.06 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.626999999999992 | RDKit |
