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Molecule
1,2:7,8-Diepoxyoctane
CAS: 2426-07-5 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2426-07-5
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
2426-07-5
SMILES
C(CCC1CO1)CC1CO1
InChI Key
LFKLPJRVSHJZPL-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2
Names and Synonyms
- 1,2:7,8-Diepoxyoctane Synonym
- Oxirane, 2,2′-(1,4-butanediyl)bis- Synonym
- Octane, 1,2:7,8-diepoxy- Synonym
- 2,2′-(1,4-Butanediyl)bis[oxirane] Synonym
- 1,2:7,8-Diepoxyoctane Synonym
- 1,7-Octadiene diepoxide Synonym
- 2,2′-Tetramethylenebis[oxirane] Synonym
- 1,7-Octadiene bisoxide Synonym
- NSC 269058 Synonym
- 1,4-Di(oxiran-2-yl)butane Synonym
- 2-[4-(Oxiran-2-yl)butyl]oxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.198 g/mol | RDKit | |
| Canonical SMILES | O1CC1CCCCC2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFKLPJRVSHJZPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2:7,8-Diepoxyoctane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 25.06 Ų | RDKit |
| LogP | 1.3444 | RDKit |
| Molar Refractivity | 37.948 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 142.099379688 g/mol | RDKit |
| Boiling Point | 120 °C @ 28 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
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MW = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
