Back to Search
Trans-2,3-Dimethyloxirane
CAS: 21490-63-1 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21490-63-1
Molecular Formula:
C4H8O
Molecular Mass:
72.11 g/mol
Names and Synonyms:
Trans-2,3-Dimethyloxirane
Oxirane, 2,3-dimethyl-, (2R,3R)-rel-
Butane, 2,3-epoxy-, trans-
Oxirane, 2,3-dimethyl-, trans-
rel-(2R,3R)-2,3-Dimethyloxirane
trans-2-Butene oxide
trans-2,3-Dimethyloxirane
trans-2-Butylene oxide
trans-2,3-Epoxybutane
trans-2,3-Butylene oxide
(±)-trans-2,3-Dimethyloxirane
(±)-trans-2,3-Epoxybutane
trans-2,3-Butene oxide
NSC 24244
(2R*,3R*)-2,3-Dimethyloxirane
Identifiers:
SMILES:
C[C@@H]1O[C@H]1C
InChI:
InChI=1/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4-/s2
Key Properties
Boiling Point
56.5 °C
CAS Common Chemistry
Melting Point
-85 °C
CAS Common Chemistry
Density
0.82 g/cm³
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 | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| 72.057514876 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8226 g/cm3 @ Temp: 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 | RDKit |
