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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 Mass:
86.09 g/mol
Names and Synonyms:
Diepoxybutane
2,2′-Bioxirane
Butane, 1,2:3,4-diepoxy-
1,1′-Bi[ethylene oxide]
Butadiene diepoxide
Butadiene dioxide
1,2:3,4-Diepoxybutane
Bioxirane
Diepoxybutane
Dioxybutadiene
Butane diepoxide
1,3-Butadiene diepoxide
DEB
NSC 629
1,3-Diepoxybutane
2-(Oxiran-2-yl)oxirane
Identifiers:
SMILES:
C1OC1C1CO1
InChI:
InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2
Key Properties
Boiling Point
138 °C
CAS Common Chemistry
Melting Point
-19 °C
CAS Common Chemistry
Density
0.96 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 | 86.09 g/mol | CAS Common Chemistry |
| 86.036779432 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.962 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diepoxybutane | CAS Common Chemistry |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | O1CC1C2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFIVKAOQEXOYFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -19 °C | CAS Common Chemistry |
| Name | Diepoxybutane | 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 |
