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Molecule
Trans-2,3-Dimethyloxirane
CAS: 21490-63-1 · C4H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21490-63-1
- Molecular Formula
- C4H8O
- Molecular Mass
- 72.11 g/mol
Identifiers
CAS Registry Number
21490-63-1
SMILES
C[C@@H]1O[C@H]1C
InChI Key
PQXKWPLDPFFDJP-SEFKMRKONA-N
InChI
InChI=1/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4-/s2
Names and Synonyms
- Trans-2,3-Dimethyloxirane Synonym
- Oxirane, 2,3-dimethyl-, (2R,3R)-rel- Synonym
- Butane, 2,3-epoxy-, trans- Synonym
- Oxirane, 2,3-dimethyl-, trans- Synonym
- rel-(2R,3R)-2,3-Dimethyloxirane Synonym
- trans-2-Butene oxide Synonym
- trans-2,3-Dimethyloxirane Synonym
- trans-2-Butylene oxide Synonym
- trans-2,3-Epoxybutane Synonym
- trans-2,3-Butylene oxide Synonym
- (±)-trans-2,3-Dimethyloxirane Synonym
- (±)-trans-2,3-Epoxybutane Synonym
- trans-2,3-Butene oxide Synonym
- NSC 24244 Synonym
- (2R*,3R*)-2,3-Dimethyloxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8226 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 56.5 °C | CAS Common Chemistry |
| Canonical SMILES | O1C(C)C1C | CAS Common Chemistry |
| InChI | InChI=1/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=PQXKWPLDPFFDJP-SEFKMRKONA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | trans-2,3-Dimethyloxirane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 0.7936 | RDKit |
| Molar Refractivity | 20.008999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 72.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 72.11 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O.
