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Molecule
1-Bicyclo[2.2.1]Hept-5-En-2-Ylethanone
CAS: 5063-03-6 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5063-03-6
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
5063-03-6
SMILES
CC(=O)C1CC2C=CC1C2
InChI Key
NIMLCWCLVJRPFY-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
Names and Synonyms
- 1-Bicyclo[2.2.1]Hept-5-En-2-Ylethanone Synonym
- Ethanone, 1-bicyclo[2.2.1]hept-5-en-2-yl- Synonym
- Ketone, methyl 5-norbornen-2-yl Synonym
- 1-Bicyclo[2.2.1]hept-5-en-2-ylethanone Synonym
- 5-Acetyl-2-norbornene Synonym
- 6-Acetylbicyclo[2.2.1]hept-2-ene Synonym
- 2-Acetyl-5-norbornene Synonym
- Methyl 5-norbornen-2-yl ketone Synonym
- 2-Acetylbicyclo[2.2.1]hept-5-ene Synonym
- 5-Acetylnorbornene Synonym
- 1-(Bicyclo[2.2.1]hept-5-en-2-yl)ethanone Synonym
- 1-(5-Bicyclo[2.2.1]hept-2-enyl)ethanone Synonym
- 1-[Bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.19399999999996 g/mol | RDKit | |
| 136.194 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0090 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C)C1CC2C=CC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIMLCWCLVJRPFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bicyclo[2.2.1]hept-5-en-2-ylethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7875999999999999 | RDKit |
| 1.7876 | RDKit | |
| Molar Refractivity | 39.52500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 136.088815004 g/mol | RDKit |
| Boiling Point | 84-86 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 136.19 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
