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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 Mass:
72.11 g/mol
Names and Synonyms:
Isobutylene Oxide
Oxirane, 2,2-dimethyl-
Propane, 1,2-epoxy-2-methyl-
Ethylene oxide, α,α-dimethyl-
2,2-Dimethyloxirane
Isobutylene oxide
Isobutylene epoxide
1,1-Dimethylethylene oxide
2-Methyl-1-propene oxide
2-Methyl-1,2-epoxypropane
Isobutene oxide
1,2-Isobutylene oxide
1,2-Epoxy-2-methylpropane
1,2-Epoxyisobutane
2-Methylpropylene oxide
NSC 24249
2-Methyl-1-propenoxide
2-Methyl-2,3-epoxypropane
Identifiers:
SMILES:
CC1(C)CO1
InChI:
InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
Key Properties
Boiling Point
52 °C
CAS Common Chemistry
Density
0.82 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 | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| 72.057514876 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8153 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 52 °C | CAS Common Chemistry |
| Canonical SMILES | O1CC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GELKGHVAFRCJNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutylene oxide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 0.7952 | RDKit |
| Molar Refractivity | 20.030999999999995 | RDKit |
