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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 Weight:
88.106 g/mol
Names and Synonyms:
1,4-Dioxane
Common Name
NSC 8728
Synonym
NE 220
Synonym
1,4-Dioxan
Synonym
Dioxan
Synonym
p-Dioxan
Synonym
Dioxane
Synonym
1,4-Dioxin, tetrahydro-
Synonym
Dioxyethylene ether
Synonym
1,4-Diethylene dioxide
Synonym
1,4-Dioxacyclohexane
Synonym
Diethylene oxide
Synonym
Diethylene ether
Synonym
Diethylene dioxide
Synonym
p-Dioxane
Synonym
1,4-Dioxane
Synonym
Identifiers:
SMILES:
C1COCCO1
InChI:
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.03320000000000001 | RDKit |
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,4-Dioxane None | Legacy Database |
| cas-boiling-point | 101.1 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O1CCOCC1 None | Legacy Database |
| cas-density | 1.0337 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 11.80 °C None | Legacy Database |
| cas-name | 1,4-Dioxane None | Legacy Database |
| wikipedia-name | 1,4-Dioxane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.637999999999995 | RDKit |