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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
Names and Synonyms:
1,4-Dioxane
1,4-Dioxane
p-Dioxane
Diethylene dioxide
Diethylene ether
Diethylene oxide
1,4-Dioxacyclohexane
1,4-Diethylene dioxide
Dioxyethylene ether
1,4-Dioxin, tetrahydro-
Dioxane
p-Dioxan
Dioxan
1,4-Dioxan
NE 220
NSC 8728
Identifiers:
SMILES:
C1COCCO1
InChI:
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
Key Properties
Boiling Point
101.1 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
11.80 °C
CAS Common Chemistry
Density
1.03 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 | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| 88.052429496 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0337 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Dioxane | CAS Common Chemistry |
| Boiling Point | 101.1 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 21.637999999999995 | RDKit |
