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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 Mass:
68.10 g/mol
Names and Synonyms:
1,2-Ethane-1,1,2,2-D4-Diol-D2
1,2-Ethane-1,1,2,2-d4-diol-d2
Ethylene-d4 glycol-d2
Ethyleneglycol-d6
1,1,2,2-Tetradeuterio-1,2-dideuteriooxyethane
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
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 | 68.10 g/mol | CAS Common Chemistry |
| 68.10461066799998 g/mol | RDKit | |
| 68.07443990799999 g/mol | RDKit | |
| 68.1046 g/mol | RDKit | |
| 62.068 g/mol | chempirical lib | |
| Canonical SMILES | OCCO | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1D2,2D2,3D,4D | CAS Common Chemistry |
| InChI Key | InChIKey=LYCAIKOWRPUZTN-UFSLNRCZSA-N | CAS Common Chemistry |
| Name | 1,2-Ethane-1,1,2,2-d4-diol-d2 | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| 0 | chempirical lib | |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| 18.46 Ų | chempirical lib | |
| LogP | -1.029 | RDKit |
| 0.45 | chempirical lib | |
| Molar Refractivity | 14.171600000000002 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
Related Molecules
Other compounds with formula C2H6O2
