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Molecule
Bicyclo[2.2.1]Hept-5-Ene-2-Carboxaldehyde
CAS: 5453-80-5 · C8H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5453-80-5
- Molecular Formula
- C8H10O
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
5453-80-5
SMILES
O=CC1CC2C=CC1C2
InChI Key
AJIBZRIAUXVGQJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,5-8H,3-4H2
Names and Synonyms
- Bicyclo[2.2.1]Hept-5-Ene-2-Carboxaldehyde Common Name
- Bicyclo[2.2.1]hept-5-ene-2-carboxaldehyde Synonym
- 5-Norbornene-2-carboxaldehyde Synonym
- 2,5-Endomethylene-1,2,5,6-tetrahydrobenzaldehyde Synonym
- Bicyclo[2.2.1]hept-2-ene-5-carboxaldehyde Synonym
- Bicyclo[2.2.1]hept-2-enyl-5-carboxaldehyde Synonym
- 2-Norbornene-5-carboxaldehyde Synonym
- 5-Formyl-2-norbornene Synonym
- 5-Norbornene-2-carbaldehyde Synonym
- 2-Formylbicyclo[2.2.1]hept-5-ene Synonym
- NSC 18897 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999997 g/mol | RDKit | |
| 122.167 g/mol | RDKit | |
| Canonical SMILES | O=CC1CC2C=CC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,5-8H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AJIBZRIAUXVGQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]hept-5-ene-2-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3975 | RDKit |
| Molar Refractivity | 34.907999999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 122.07316494 g/mol | RDKit |
| Boiling Point | 70-72 °C @ 620 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.
External Resources
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MW = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O.
