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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
Names and Synonyms:
Ethanol-D
Ethanol-d
Ethyl alcohol-d
Ethanol (C2H5OD)
Ethanol-d1
Ethanol-d1
Identifiers:
SMILES:
[2H]OCC
InChI:
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i3D
Key Properties
Boiling Point
78.8 °C
CAS Common Chemistry
Density
0.80 g/cm³
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 | 47.08 g/mol | CAS Common Chemistry |
| 47.075101778000004 g/mol | RDKit | |
| 47.048141558 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.801 g/cm3 @ Temp: 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 |
| Molar Refractivity | 12.759800000000002 | RDKit |
