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Molecule
Ethanol-D
CAS: 925-93-9 · C2H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 925-93-9
- Molecular Formula
- C2H6O
- Molecular Mass
- 47.08 g/mol
Identifiers
CAS Registry Number
925-93-9
SMILES
[2H]OCC
InChI Key
LFQSCWFLJHTTHZ-WFVSFCRTSA-N
InChI
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i3D
Names and Synonyms
- Ethanol-D Synonym
- Ethanol-d Synonym
- Ethyl alcohol-d Synonym
- Ethanol (C2H5OD) Synonym
- Ethanol-d1 Synonym
- Ethanol-d1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 47.08 g/mol | CAS Common Chemistry |
| 47.075101778000004 g/mol | RDKit | |
| 47.048141558 g/mol | RDKit | |
| 47.0751 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.801 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 78.8 °C | CAS Common Chemistry |
| Canonical SMILES | OCC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i3D | CAS Common Chemistry |
| InChI Key | InChIKey=LFQSCWFLJHTTHZ-WFVSFCRTSA-N | CAS Common Chemistry |
| Name | Ethanol-d | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.0013999999999999568 | RDKit |
| -0.0014 | RDKit | |
| Molar Refractivity | 12.759800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 46.069 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 = 47.08 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H6O.
