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Rel-(2R,2′R)-2,2′-Bioxirane
CAS: 298-18-0 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298-18-0
Molecular Formula:
C4H6O2
Molecular Weight:
86.09 g/mol
Names and Synonyms:
Rel-(2R,2′R)-2,2′-Bioxirane
Synonym
2,2′-Bioxirane, (2R,2′R)-rel-
Synonym
Butane, 1,2:3,4-diepoxy-, (±)-
Synonym
Threitol, 1,2:3,4-dianhydro-, DL-
Synonym
2,2′-Bioxirane, (R*,R*)-(±)-
Synonym
rel-(2R,2′R)-2,2′-Bioxirane
Synonym
dl-1,2:3,4-Diepoxybutane
Synonym
2,2′-Bioxirane, (R*,R*)-
Synonym
(±)-1,2:3,4-Diepoxybutane
Synonym
DL-Diepoxybutane
Synonym
DL-1,2:3,4-Diepoxybutane
Synonym
(±)-Diepoxybutane
Synonym
Rac-1,3-Butadiene diepoxide
Synonym
Identifiers:
SMILES:
C1O[C@@H]1[C@@H]1CO1
InChI:
InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/s2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 86.09 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | -0.21599999999999997 | RDKit |
| molecular_mass | 86.09 g/mol | Legacy Database |
| cas-boiling-point | 144 °C None | Legacy Database |
| cas-canonical-smile | O1CC1C2OC2 None | Legacy Database |
| cas-inchi | InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/s2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZFIVKAOQEXOYFY-SEFKMRKONA-N None | Legacy Database |
| cas-melting-point | 3 °C None | Legacy Database |
| cas-name | rel-(2R,2′R)-2,2′-Bioxirane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.479999999999997 | RDKit |