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Molecule
Methanamine, N,N-Dimethyl-, N-Oxide, Dihydrate
CAS: 62637-93-8 · C3H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62637-93-8
- Molecular Formula
- C3H13NO3
- Molecular Mass
- 111.14 g/mol
Identifiers
CAS Registry Number
62637-93-8
SMILES
C[N+](C)(C)[O-].O.O
InChI Key
PGFPZGKEDZGJQZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H9NO.2H2O/c1-4(2,3)5;;/h1-3H3;2*1H2
Names and Synonyms
- Methanamine, N,N-Dimethyl-, N-Oxide, Dihydrate Synonym
- Methanamine, N,N-dimethyl-, N-oxide, dihydrate Synonym
- Trimethylamine, N-oxide, dihydrate Synonym
- Trimethylamine oxide dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.14099999999999 g/mol | RDKit | |
| 111.141 g/mol | RDKit | |
| Canonical SMILES | O=N(C)(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO.2H2O/c1-4(2,3)5;;/h1-3H3;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PGFPZGKEDZGJQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | Methanamine, N,N-dimethyl-, N-oxide, dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.06 Ų | RDKit |
| LogP | -1.4590000000000003 | RDKit |
| -1.459 | RDKit | |
| Molar Refractivity | 28.626999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 111.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 111.14 g/mol. Edit any field — others recompute live.
