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1,2-Ethane-1,1,2,2-D4-Diol-D2
CAS: 15054-86-1 | C2H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15054-86-1
Molecular Formula:
C2H6O2
Molecular Weight:
68.10461066799998 g/mol
Names and Synonyms:
1,2-Ethane-1,1,2,2-D4-Diol-D2
Common Name
1,1,2,2-Tetradeuterio-1,2-dideuteriooxyethane
Synonym
Ethyleneglycol-d6
Synonym
Ethylene-d4 glycol-d2
Synonym
1,2-Ethane-1,1,2,2-d4-diol-d2
Synonym
Identifiers:
SMILES:
[2H]OC([2H])([2H])C([2H])([2H])O[2H]
InChI:
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1D2,2D2,3D,4D
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 68.10461066799998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 68.07443990799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.029 | RDKit |
| molecular_mass | 68.10 g/mol | Legacy Database |
| cas-canonical-smile | OCCO None | Legacy Database |
| cas-inchi | InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1D2,2D2,3D,4D None | Legacy Database |
| cas-inchi-key | InChIKey=LYCAIKOWRPUZTN-UFSLNRCZSA-N None | Legacy Database |
| cas-name | 1,2-Ethane-1,1,2,2-d4-diol-d2 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.171600000000002 | RDKit |