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9-Oxabicyclo[6.1.0]Non-4-Ene
CAS: 637-90-1 | C8H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637-90-1
Molecular Formula:
C8H12O
Molecular Weight:
124.18299999999998 g/mol
Names and Synonyms:
9-Oxabicyclo[6.1.0]Non-4-Ene
5,6-Epoxycycloctene
1,5-Cyclooctadiene monoxide
NSC 61254
1,2-Epoxy-5-cyclooctene
5,6-Epoxy-1-cyclooctene
1,5-Cyclooctadiene monoepoxide
9-Oxabicyclo[6.1.0]non-4-ene
Identifiers:
SMILES:
C1=CCCC2OC2CC1
InChI:
InChI=1S/C8H12O/c1-2-4-6-8-7(9-8)5-3-1/h1-2,7-8H,3-6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.18299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8840000000000001 | RDKit |
| molecular_mass | 124.18 g/mol | Legacy Database |
| cas-boiling-point | 73-74 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O1C2CCC=CCCC12 None | Legacy Database |
| cas-inchi | InChI=1S/C8H12O/c1-2-4-6-8-7(9-8)5-3-1/h1-2,7-8H,3-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YWFPXWMSGJXUFS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 9-Oxabicyclo[6.1.0]non-4-ene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.269 | RDKit |
