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Molecule
1,4-Dioxane-D8
CAS: 17647-74-4 · C4H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17647-74-4
- Molecular Formula
- C4H8O2
- Molecular Mass
- 96.15 g/mol
Identifiers
CAS Registry Number
17647-74-4
SMILES
[2H]C1([2H])OC([2H])([2H])C([2H])([2H])OC1([2H])[2H]
InChI Key
RYHBNJHYFVUHQT-SVYQBANQSA-N
InChI
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1D2,2D2,3D2,4D2
Names and Synonyms
- 1,4-Dioxane-D8 Systematic Name
- 1,4-Dioxane-2,2,3,3,5,5,6,6-d8 Synonym
- p-Dioxane-d8 Synonym
- p-Dioxane-2,2,3,3,5,5,6,6-d8 Synonym
- Octadeutero-p-dioxane Synonym
- 1,4-Dioxane-d8 Synonym
- Octadeuterodioxane Synonym
- Perdeuterio p-dioxane Synonym
- 2,2,3,3,5,5,6,6-Octadeuterio-1,4-dioxane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.15 g/mol | CAS Common Chemistry |
| 96.15481422399996 g/mol | RDKit | |
| 96.10264346399998 g/mol | RDKit | |
| 96.1548 g/mol | RDKit | |
| Canonical SMILES | O1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1D2,2D2,3D2,4D2 | CAS Common Chemistry |
| InChI Key | InChIKey=RYHBNJHYFVUHQT-SVYQBANQSA-N | CAS Common Chemistry |
| Name | 1,4-Dioxane-d8 | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.03320000000000001 | RDKit |
| 0.0332 | RDKit | |
| Molar Refractivity | 21.637999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.106 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 96.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
