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Molecule
Deuterated Ethanol
CAS: 1516-08-1 · C2H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1516-08-1
- Molecular Formula
- C2H6O
- Molecular Mass
- 52.11 g/mol
Identifiers
CAS Registry Number
1516-08-1
SMILES
[2H]OC([2H])([2H])C([2H])([2H])[2H]
InChI Key
LFQSCWFLJHTTHZ-LIDOUZCJSA-N
InChI
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1D3,2D2,3D
Names and Synonyms
- Deuterated Ethanol Synonym
- Ethanol-d6 Synonym
- Ethyl-d5 alcohol-d Synonym
- Deuterioethanol-d6 Synonym
- Hexadeuterioethanol Synonym
- Perdeuterioethanol Synonym
- Deuteroethanol-d6 Synonym
- Perdeuteroethanol Synonym
- Hexadeuteroethanol Synonym
- 1,1,2,2,2-Pentadeuteroethanol-d Synonym
- [2H6]Ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 52.11 g/mol | CAS Common Chemistry |
| 52.10561066799998 g/mol | RDKit | |
| 52.079525287999985 g/mol | RDKit | |
| 52.1056 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deuterated_ethanol | CAS Common Chemistry |
| Boiling Point | 78.0-78.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1D3,2D2,3D | CAS Common Chemistry |
| InChI Key | InChIKey=LFQSCWFLJHTTHZ-LIDOUZCJSA-N | CAS Common Chemistry |
| Name | Ethanol-d6 | CAS Common Chemistry |
| Deuterated ethanol | CAS Common Chemistry | |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| 1 | RDKit | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.0013999999999999568 | RDKit |
| -0.0014 | RDKit | |
| Molar Refractivity | 12.759800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 46.069 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | DEPT | Assignment |
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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 = 52.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H6O.
