Back to Search
Bicyclo[2.2.1]Hept-5-En-2-Ol, 2-Acetate
CAS: 6143-29-9 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6143-29-9
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Hept-5-En-2-Ol, 2-Acetate
Bicyclo[2.2.1]hept-5-en-2-ol, 2-acetate
5-Norbornen-2-ol, acetate
Bicyclo[2.2.1]hept-5-en-2-ol, acetate
5-Norbornen-2-yl acetate
NSC 29887
Identifiers:
SMILES:
CC(=O)OC1CC2C=CC1C2
InChI:
InChI=1S/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
Key Properties
Boiling Point
73-77 °C @ Press: 14 Torr
CAS Common Chemistry
Density
1.05 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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0513 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 73-77 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC2C=CC1C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRWRVXAXXGJZIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]hept-5-en-2-ol, 2-acetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5141 | RDKit |
| Molar Refractivity | 40.90800000000001 | RDKit |
