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Deuterated Methanol
CAS: 811-98-3 | CH4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
811-98-3
Molecular Formula:
CH4O
Molecular Weight:
36.06640711199999 g/mol
Names and Synonyms:
Deuterated Methanol
Synonym
Methan-d3-ol-d
Synonym
Methanol-d4
Synonym
Perdeuteriomethanol
Synonym
Tetradeuteromethanol
Synonym
Perdeuterated methanol
Synonym
Perdeuteromethanol
Synonym
Methyl-d3 alcohol-d
Synonym
Tetradeuteriomethanol
Synonym
Perdeuterated methyl alcohol
Synonym
Methyl hydroxide (CD3OD)
Synonym
Identifiers:
SMILES:
[2H]OC([2H])([2H])[2H]
InChI:
InChI=1S/CH4O/c1-2/h2H,1H3/i1D3,2D
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 | 36.06640711199999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 36.05132173199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 2 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.39149999999999996 | RDKit |
| molecular_mass | 36.07 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Deuterated_methanol None | Legacy Database |
| cas-boiling-point | 65.3-65.6 °C None | Legacy Database |
| cas-canonical-smile | OC None | Legacy Database |
| cas-inchi | InChI=1S/CH4O/c1-2/h2H,1H3/i1D3,2D None | Legacy Database |
| cas-inchi-key | InChIKey=OKKJLVBELUTLKV-MZCSYVLQSA-N None | Legacy Database |
| cas-name | Methanol-d4 None | Legacy Database |
| wikipedia-name | Deuterated methanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 8.142800000000001 | RDKit |