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Molecule
Diepoxybutane
CAS: 1464-53-5 · C4H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1464-53-5
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
1464-53-5
SMILES
C1OC1C1CO1
InChI Key
ZFIVKAOQEXOYFY-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2
Names and Synonyms
- Diepoxybutane Common Name
- 2,2′-Bioxirane Synonym
- Butane, 1,2:3,4-diepoxy- Synonym
- 1,1′-Bi[ethylene oxide] Synonym
- Butadiene diepoxide Synonym
- Butadiene dioxide Synonym
- 1,2:3,4-Diepoxybutane Synonym
- Bioxirane Synonym
- Diepoxybutane Synonym
- Dioxybutadiene Synonym
- Butane diepoxide Synonym
- 1,3-Butadiene diepoxide Synonym
- DEB Synonym
- NSC 629 Synonym
- 1,3-Diepoxybutane Synonym
- 2-(Oxiran-2-yl)oxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 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 |
| -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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| 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 = 86.09 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
