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1,4-Dioxane-D8
CAS: 17647-74-4 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17647-74-4
Molecular Formula:
C4H8O2
Molecular Weight:
96.15481422399996 g/mol
Names and Synonyms:
1,4-Dioxane-D8
2,2,3,3,5,5,6,6-Octadeuterio-1,4-dioxane
Perdeuterio p-dioxane
Octadeuterodioxane
1,4-Dioxane-d8
Octadeutero-p-dioxane
p-Dioxane-2,2,3,3,5,5,6,6-d8
p-Dioxane-d8
1,4-Dioxane-2,2,3,3,5,5,6,6-d8
Identifiers:
SMILES:
[2H]C1([2H])OC([2H])([2H])C([2H])([2H])OC1([2H])[2H]
InChI:
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1D2,2D2,3D2,4D2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.15 g/mol | Legacy Database |
| cas-canonical-smile | O1CCOCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1D2,2D2,3D2,4D2 None | Legacy Database |
| cas-inchi-key | InChIKey=RYHBNJHYFVUHQT-SVYQBANQSA-N None | Legacy Database |
| cas-name | 1,4-Dioxane-d8 None | Legacy Database |
| LogP | 0.03320000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.15481422399996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.10264346399998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.637999999999998 | RDKit |
