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1,2:7,8-Diepoxyoctane
CAS: 2426-07-5 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2426-07-5
Molecular Formula:
C8H14O2
Molecular Weight:
142.198 g/mol
Names and Synonyms:
1,2:7,8-Diepoxyoctane
Oxirane, 2,2′-(1,4-butanediyl)bis-
Octane, 1,2:7,8-diepoxy-
2,2′-(1,4-Butanediyl)bis[oxirane]
1,2:7,8-Diepoxyoctane
1,7-Octadiene diepoxide
2,2′-Tetramethylenebis[oxirane]
1,7-Octadiene bisoxide
NSC 269058
1,4-Di(oxiran-2-yl)butane
2-[4-(Oxiran-2-yl)butyl]oxirane
Identifiers:
SMILES:
C(CCC1CO1)CC1CO1
InChI:
InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2
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 | 142.198 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.06 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3444 | RDKit |
| molecular_mass | 142.20 g/mol | Legacy Database |
| cas-boiling-point | 120 °C @ Press: 28 Torr None | Legacy Database |
| cas-canonical-smile | O1CC1CCCCC2OC2 None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LFKLPJRVSHJZPL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,2:7,8-Diepoxyoctane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.948 | RDKit |
