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1-Bicyclo[2.2.1]Hept-5-En-2-Ylethanone
CAS: 5063-03-6 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5063-03-6
Molecular Formula:
C9H12O
Molecular Weight:
136.19399999999996 g/mol
Names and Synonyms:
1-Bicyclo[2.2.1]Hept-5-En-2-Ylethanone
Ethanone, 1-bicyclo[2.2.1]hept-5-en-2-yl-
Ketone, methyl 5-norbornen-2-yl
1-Bicyclo[2.2.1]hept-5-en-2-ylethanone
5-Acetyl-2-norbornene
6-Acetylbicyclo[2.2.1]hept-2-ene
2-Acetyl-5-norbornene
Methyl 5-norbornen-2-yl ketone
2-Acetylbicyclo[2.2.1]hept-5-ene
5-Acetylnorbornene
1-(Bicyclo[2.2.1]hept-5-en-2-yl)ethanone
1-(5-Bicyclo[2.2.1]hept-2-enyl)ethanone
1-[Bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-one
Identifiers:
SMILES:
CC(=O)C1CC2C=CC1C2
InChI:
InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.19 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 84-86 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)C1CC2C=CC1C2 None | Legacy Database |
| cas-density | 1.0090 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NIMLCWCLVJRPFY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Bicyclo[2.2.1]hept-5-en-2-ylethanone None | Legacy Database |
| LogP | 1.7875999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.19399999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.52500000000001 | RDKit |
