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1,4-Dioxane
CAS: 123-91-1 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-91-1
- Molecular Formula
- C4H8O2
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
123-91-1
SMILES
C1COCCO1
InChI Key
RYHBNJHYFVUHQT-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
Names and Synonyms
- 1,4-Dioxane Systematic Name
- 1,4-Dioxane Synonym
- p-Dioxane Synonym
- Diethylene dioxide Synonym
- Diethylene ether Synonym
- Diethylene oxide Synonym
- 1,4-Dioxacyclohexane Synonym
- 1,4-Diethylene dioxide Synonym
- Dioxyethylene ether Synonym
- 1,4-Dioxin, tetrahydro- Synonym
- Dioxane Synonym
- p-Dioxan Synonym
- Dioxan Synonym
- 1,4-Dioxan Synonym
- NE 220 Synonym
- NSC 8728 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0337 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Dioxane | CAS Common Chemistry |
| Canonical SMILES | O1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11.80 °C | CAS Common Chemistry |
| Name | 1,4-Dioxane | 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 | 21.637999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
| Boiling Point | 101.1 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C4H8O2.
