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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 Weight:
52.10561066799998 g/mol
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
Identifiers:
SMILES:
[2H]OC([2H])([2H])C([2H])([2H])[2H]
InChI:
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1D3,2D2,3D
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 52.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Deuterated_ethanol None | Legacy Database |
| cas-boiling-point | 78.0-78.5 °C None | Legacy Database |
| cas-canonical-smile | OCC None | Legacy Database |
| cas-inchi | InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1D3,2D2,3D None | Legacy Database |
| cas-inchi-key | InChIKey=LFQSCWFLJHTTHZ-LIDOUZCJSA-N None | Legacy Database |
| cas-name | Ethanol-d6 None | Legacy Database |
| wikipedia-name | Deuterated ethanol None | Legacy Database |
| LogP | -0.0013999999999999568 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 52.10561066799998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 52.079525287999985 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 12.759800000000002 | RDKit |