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Molecule
Rel-(2R,2′R)-2,2′-Bioxirane
CAS: 298-18-0 · C4H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 298-18-0
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
298-18-0
SMILES
C1O[C@@H]1[C@@H]1CO1
InChI Key
ZFIVKAOQEXOYFY-SEFKMRKONA-N
InChI
InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/s2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 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 |
| -0.216 | RDKit | |
| Molar Refractivity | 19.479999999999997 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 86.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
