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Molecule
Methanol-D
CAS: 1455-13-6 · CH4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1455-13-6
- Molecular Formula
- CH4O
- Molecular Mass
- 33.05 g/mol
Identifiers
CAS Registry Number
1455-13-6
SMILES
[2H]OC
InChI Key
OKKJLVBELUTLKV-VMNATFBRSA-N
InChI
InChI=1S/CH4O/c1-2/h2H,1H3/i2D
Names and Synonyms
- Methanol-D Synonym
- Methanol-d Synonym
- Methyl alcohol-d Synonym
- Methanol (CH3OD) Synonym
- Methanol-O-d Synonym
- Methanol-hydroxy-d Synonym
- O-Deuteromethanol Synonym
- Methyl deuteroxide Synonym
- Methanol-d Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 33.05 g/mol | CAS Common Chemistry |
| 33.048101777999996 g/mol | RDKit | |
| 33.032491494 g/mol | RDKit | |
| 33.0481 g/mol | RDKit | |
| Canonical SMILES | OC | CAS Common Chemistry |
| InChI | InChI=1S/CH4O/c1-2/h2H,1H3/i2D | CAS Common Chemistry |
| InChI Key | InChIKey=OKKJLVBELUTLKV-VMNATFBRSA-N | CAS Common Chemistry |
| Name | Methanol-d | CAS Common Chemistry |
| Heavy Atom Count | 2 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 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 |
| Boiling Point | 64-65 °C @ 740 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 33.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula CH4O.
