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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 Mass:
86.09 g/mol
Names and Synonyms:
Rel-(2R,2′R)-2,2′-Bioxirane
2,2′-Bioxirane, (2R,2′R)-rel-
Butane, 1,2:3,4-diepoxy-, (±)-
Threitol, 1,2:3,4-dianhydro-, DL-
2,2′-Bioxirane, (R*,R*)-(±)-
rel-(2R,2′R)-2,2′-Bioxirane
dl-1,2:3,4-Diepoxybutane
2,2′-Bioxirane, (R*,R*)-
(±)-1,2:3,4-Diepoxybutane
DL-Diepoxybutane
DL-1,2:3,4-Diepoxybutane
(±)-Diepoxybutane
Rac-1,3-Butadiene diepoxide
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
Key Properties
Boiling Point
144 °C
CAS Common Chemistry
Melting Point
3 °C
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 | 86.09 g/mol | CAS Common Chemistry |
| 86.036779432 g/mol | RDKit | |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | O1CC1C2OC2 | CAS Common Chemistry |
| InChI | InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFIVKAOQEXOYFY-SEFKMRKONA-N | CAS Common Chemistry |
| Melting Point | 3 °C | CAS Common Chemistry |
| Name | rel-(2R,2′R)-2,2′-Bioxirane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 25.06 Ų | RDKit |
| LogP | -0.21599999999999997 | RDKit |
| Molar Refractivity | 19.479999999999997 | RDKit |
