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Molecule
9-Oxabicyclo[6.1.0]Non-4-Ene
CAS: 637-90-1 · C8H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 637-90-1
- Molecular Formula
- C8H12O
- Molecular Mass
- 124.18 g/mol
Identifiers
CAS Registry Number
637-90-1
SMILES
C1=CCCC2OC2CC1
InChI Key
YWFPXWMSGJXUFS-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O/c1-2-4-6-8-7(9-8)5-3-1/h1-2,7-8H,3-6H2
Names and Synonyms
- 9-Oxabicyclo[6.1.0]Non-4-Ene Systematic Name
- 9-Oxabicyclo[6.1.0]non-4-ene Synonym
- 1,5-Cyclooctadiene monoepoxide Synonym
- 5,6-Epoxy-1-cyclooctene Synonym
- 1,2-Epoxy-5-cyclooctene Synonym
- NSC 61254 Synonym
- 1,5-Cyclooctadiene monoxide Synonym
- 5,6-Epoxycycloctene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.18 g/mol | CAS Common Chemistry |
| 124.18299999999998 g/mol | RDKit | |
| 124.183 g/mol | RDKit | |
| 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 |
| 1.884 | RDKit | |
| Molar Refractivity | 36.269 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 124.088815004 g/mol | RDKit |
| Boiling Point | 73-74 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 124.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O.
