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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 Mass:
114.14 g/mol
Names and Synonyms:
1,2:5,6-Diepoxyhexane
Hexitol, 1,2:5,6-dianhydro-3,4-dideoxy-
Hexane, 1,2:5,6-diepoxy-
1,2:5,6-Dianhydro-3,4-dideoxyhexitol
1,5-Hexadiene diepoxide
1,2:5,6-Diepoxyhexane
NSC 47548
1,2-Di(oxiran-2-yl)ethane
2-[2-(Oxiran-2-yl)ethyl]oxirane
Identifiers:
SMILES:
C(CC1CO1)C1CO1
InChI:
InChI=1S/C6H10O2/c1(5-3-7-5)2-6-4-8-6/h5-6H,1-4H2
Key Properties
Boiling Point
86-88 °C @ Press: 15 Torr
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 | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.06807956 g/mol | RDKit | |
| Boiling Point | 86-88 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O1CC1CCC2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1(5-3-7-5)2-6-4-8-6/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HTJFSXYVAKSPNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2:5,6-Diepoxyhexane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 25.06 Ų | RDKit |
| LogP | 0.5642 | RDKit |
| Molar Refractivity | 28.713999999999984 | RDKit |
