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1,2-Epoxybutane
CAS: 106-88-7 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-88-7
Molecular Formula:
C4H8O
Molecular Weight:
72.107 g/mol
Names and Synonyms:
1,2-Epoxybutane
Synonym
Oxirane, 2-ethyl-
Synonym
Butane, 1,2-epoxy-
Synonym
Oxirane, ethyl-
Synonym
2-Ethyloxirane
Synonym
1-Butene oxide
Synonym
1,2-Butene oxide
Synonym
1,2-Butylene oxide
Synonym
1,2-Epoxybutane
Synonym
Ethylethylene oxide
Synonym
α-Butylene oxide
Synonym
Ethyloxirane
Synonym
1-Butylene oxide
Synonym
Butene 1,2-epoxide
Synonym
1,2-Butylene epoxide
Synonym
DL-1,2-Epoxybutane
Synonym
(±)-Ethyloxirane
Synonym
(±)-2-Ethyloxirane
Synonym
Epoxybutane
Synonym
NSC 24240
Synonym
Butylene oxide
Synonym
1,2-Cyclobutane epoxide
Synonym
Identifiers:
SMILES:
CCC1CO1
InChI:
InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 72.11 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,2-Epoxybutane None | Legacy Database |
| cas-boiling-point | 63.3 °C None | Legacy Database |
| cas-canonical-smile | O1CC1CC None | Legacy Database |
| cas-density | 0.8297 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RBACIKXCRWGCBB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -150 °C None | Legacy Database |
| cas-name | 1,2-Epoxybutane None | Legacy Database |
| wikipedia-name | 1,2-Epoxybutane None | Legacy Database |
| LogP | 0.7952 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 12.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.030999999999995 | RDKit |