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Molecule
Deuterated Methanol
CAS: 811-98-3 · CH4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 811-98-3
- Molecular Formula
- CH4O
- Molecular Mass
- 36.07 g/mol
Identifiers
CAS Registry Number
811-98-3
SMILES
[2H]OC([2H])([2H])[2H]
InChI Key
OKKJLVBELUTLKV-MZCSYVLQSA-N
InChI
InChI=1S/CH4O/c1-2/h2H,1H3/i1D3,2D
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
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 | |
| 36.0664 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 |
| 0 | RDKit | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.39149999999999996 | RDKit |
| -0.3915 | RDKit | |
| Molar Refractivity | 8.142800000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 32.042 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 36.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula CH4O.
