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1,2:5,6-Diepoxyhexane
CAS: 1888-89-7 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1888-89-7
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999999 g/mol
Names and Synonyms:
1,2:5,6-Diepoxyhexane
2-[2-(Oxiran-2-yl)ethyl]oxirane
1,2-Di(oxiran-2-yl)ethane
NSC 47548
1,2:5,6-Diepoxyhexane
1,5-Hexadiene diepoxide
1,2:5,6-Dianhydro-3,4-dideoxyhexitol
Hexane, 1,2:5,6-diepoxy-
Hexitol, 1,2:5,6-dianhydro-3,4-dideoxy-
Identifiers:
SMILES:
C(CC1CO1)C1CO1
InChI:
InChI=1S/C6H10O2/c1(5-3-7-5)2-6-4-8-6/h5-6H,1-4H2
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 | 114.14399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 0.5642 | RDKit |
| molecular_mass | 114.14 g/mol | Legacy Database |
| cas-boiling-point | 86-88 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O1CC1CCC2OC2 None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c1(5-3-7-5)2-6-4-8-6/h5-6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HTJFSXYVAKSPNF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,2:5,6-Diepoxyhexane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.713999999999984 | RDKit |
