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Molecule
1,2-Ethane-1,1,2,2-D4-Diol-D2
CAS: 15054-86-1 · C2H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15054-86-1
- Molecular Formula
- C2H6O2
- Molecular Mass
- 68.10 g/mol
Identifiers
CAS Registry Number
15054-86-1
SMILES
[2H]OC([2H])([2H])C([2H])([2H])O[2H]
InChI Key
LYCAIKOWRPUZTN-UFSLNRCZSA-N
InChI
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1D2,2D2,3D,4D
Names and Synonyms
- 1,2-Ethane-1,1,2,2-D4-Diol-D2 Systematic Name
- 1,2-Ethane-1,1,2,2-d4-diol-d2 Synonym
- Ethylene-d4 glycol-d2 Synonym
- Ethyleneglycol-d6 Synonym
- 1,1,2,2-Tetradeuterio-1,2-dideuteriooxyethane Synonym
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 | |
| 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 |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -1.029 | RDKit |
| Molar Refractivity | 14.171600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 62.068 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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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MW = 68.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H6O2.
