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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 Mass:
136.19 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
Key Properties
Boiling Point
84-86 °C @ Press: 18 Torr
CAS Common Chemistry
Density
1.01 g/cm³
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 | 136.19 g/mol | CAS Common Chemistry |
| 136.19399999999996 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0090 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 84-86 °C @ Press: 18 Torr | 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 |
| Molar Refractivity | 39.52500000000001 | RDKit |
