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Diepoxybutane
CAS: 1464-53-5 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1464-53-5
Molecular Formula:
C4H6O2
Molecular Weight:
86.09 g/mol
Names and Synonyms:
Diepoxybutane
Common Name
2-(Oxiran-2-yl)oxirane
Synonym
1,3-Diepoxybutane
Synonym
NSC 629
Synonym
DEB
Synonym
1,3-Butadiene diepoxide
Synonym
Butane diepoxide
Synonym
Dioxybutadiene
Synonym
Diepoxybutane
Synonym
Bioxirane
Synonym
1,2:3,4-Diepoxybutane
Synonym
Butadiene dioxide
Synonym
Butadiene diepoxide
Synonym
1,1′-Bi[ethylene oxide]
Synonym
Butane, 1,2:3,4-diepoxy-
Synonym
2,2′-Bioxirane
Synonym
Identifiers:
SMILES:
C1OC1C1CO1
InChI:
InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 86.09 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diepoxybutane None | Legacy Database |
| cas-boiling-point | 138 °C None | Legacy Database |
| cas-canonical-smile | O1CC1C2OC2 None | Legacy Database |
| cas-density | 0.962 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZFIVKAOQEXOYFY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -19 °C None | Legacy Database |
| cas-name | Diepoxybutane None | Legacy Database |
| wikipedia-name | Diepoxybutane None | Legacy Database |
| LogP | -0.21599999999999997 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.479999999999997 | RDKit |