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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 Mass:
124.18 g/mol
Names and Synonyms:
9-Oxabicyclo[6.1.0]Non-4-Ene
9-Oxabicyclo[6.1.0]non-4-ene
1,5-Cyclooctadiene monoepoxide
5,6-Epoxy-1-cyclooctene
1,2-Epoxy-5-cyclooctene
NSC 61254
1,5-Cyclooctadiene monoxide
5,6-Epoxycycloctene
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
Key Properties
Boiling Point
73-74 °C @ Press: 12 Torr
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 | 124.18 g/mol | CAS Common Chemistry |
| 124.18299999999998 g/mol | RDKit | |
| 124.088815004 g/mol | RDKit | |
| Boiling Point | 73-74 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C2CCC=CCCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O/c1-2-4-6-8-7(9-8)5-3-1/h1-2,7-8H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YWFPXWMSGJXUFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-Oxabicyclo[6.1.0]non-4-ene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.8840000000000001 | RDKit |
| Molar Refractivity | 36.269 | RDKit |
