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Isobutylene Oxide
CAS: 558-30-5 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
558-30-5
Molecular Formula:
C4H8O
Molecular Weight:
72.107 g/mol
Names and Synonyms:
Isobutylene Oxide
Synonym
Oxirane, 2,2-dimethyl-
Synonym
Propane, 1,2-epoxy-2-methyl-
Synonym
Ethylene oxide, α,α-dimethyl-
Synonym
2,2-Dimethyloxirane
Synonym
Isobutylene oxide
Synonym
Isobutylene epoxide
Synonym
1,1-Dimethylethylene oxide
Synonym
2-Methyl-1-propene oxide
Synonym
2-Methyl-1,2-epoxypropane
Synonym
Isobutene oxide
Synonym
1,2-Isobutylene oxide
Synonym
1,2-Epoxy-2-methylpropane
Synonym
1,2-Epoxyisobutane
Synonym
2-Methylpropylene oxide
Synonym
NSC 24249
Synonym
2-Methyl-1-propenoxide
Synonym
2-Methyl-2,3-epoxypropane
Synonym
Identifiers:
SMILES:
CC1(C)CO1
InChI:
InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
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 |
|---|---|---|
| cas-canonical-smile | O1CC1(C)C None | Legacy Database |
| molecular_mass | 72.11 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| cas-density | 0.8153 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GELKGHVAFRCJNA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Isobutylene oxide None | Legacy Database |
| cas-boiling-point | 52 °C 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 | 0 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 |