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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 Weight:
152.19299999999998 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Hept-5-En-2-Ol, 2-Acetate
NSC 29887
5-Norbornen-2-yl acetate
Bicyclo[2.2.1]hept-5-en-2-ol, acetate
5-Norbornen-2-ol, acetate
Bicyclo[2.2.1]hept-5-en-2-ol, 2-acetate
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.19 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database | |
| cas-boiling-point | 73-77 °C @ Press: 14 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OC1CC2C=CC1C2)C | Legacy Database | |
| cas-density | 1.0513 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=DRWRVXAXXGJZIO-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Bicyclo[2.2.1]hept-5-en-2-ol, 2-acetate | Legacy Database | |
| LogP | 1.5141 | RDKit | |
| Molecular | Molecular Weight | 152.19299999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Molar | Molar Refractivity | 40.90800000000001 | RDKit |
