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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 Mass:
52.11 g/mol
Names and Synonyms:
Deuterated Ethanol
Ethanol-d6
Ethyl-d5 alcohol-d
Deuterioethanol-d6
Hexadeuterioethanol
Perdeuterioethanol
Deuteroethanol-d6
Perdeuteroethanol
Hexadeuteroethanol
1,1,2,2,2-Pentadeuteroethanol-d
[2H6]Ethanol
Identifiers:
SMILES:
[2H]OC([2H])([2H])C([2H])([2H])[2H]
InChI:
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1D3,2D2,3D
Key Properties
Boiling Point
78.0-78.5 °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 | 52.11 g/mol | CAS Common Chemistry |
| 52.10561066799998 g/mol | RDKit | |
| 52.079525287999985 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 |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.0013999999999999568 | RDKit |
| Molar Refractivity | 12.759800000000002 | RDKit |
