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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 Mass:
36.07 g/mol
Names and Synonyms:
Deuterated Methanol
Methan-d3-ol-d
Methanol-d4
Perdeuteriomethanol
Tetradeuteromethanol
Perdeuterated methanol
Perdeuteromethanol
Methyl-d3 alcohol-d
Tetradeuteriomethanol
Perdeuterated methyl alcohol
Methyl hydroxide (CD3OD)
Identifiers:
SMILES:
[2H]OC([2H])([2H])[2H]
InChI:
InChI=1S/CH4O/c1-2/h2H,1H3/i1D3,2D
Key Properties
Boiling Point
65.3-65.6 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 36.07 g/mol | CAS Common Chemistry |
| 36.06640711199999 g/mol | RDKit | |
| 36.05132173199999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deuterated_methanol | CAS Common Chemistry |
| Boiling Point | 65.3-65.6 °C | CAS Common Chemistry |
| Canonical SMILES | OC | CAS Common Chemistry |
| InChI | InChI=1S/CH4O/c1-2/h2H,1H3/i1D3,2D | CAS Common Chemistry |
| InChI Key | InChIKey=OKKJLVBELUTLKV-MZCSYVLQSA-N | CAS Common Chemistry |
| Name | Methanol-d4 | CAS Common Chemistry |
| Deuterated methanol | CAS Common Chemistry | |
| Heavy Atom Count | 2 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.39149999999999996 | RDKit |
| Molar Refractivity | 8.142800000000001 | RDKit |
