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Molecule
Bicyclo[2.2.1]Hept-5-En-2-Ol, 2-Acetate
CAS: 6143-29-9 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6143-29-9
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
6143-29-9
SMILES
CC(=O)OC1CC2C=CC1C2
InChI Key
DRWRVXAXXGJZIO-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
Names and Synonyms
- Bicyclo[2.2.1]Hept-5-En-2-Ol, 2-Acetate Systematic Name
- Bicyclo[2.2.1]hept-5-en-2-ol, 2-acetate Synonym
- 5-Norbornen-2-ol, acetate Synonym
- Bicyclo[2.2.1]hept-5-en-2-ol, acetate Synonym
- 5-Norbornen-2-yl acetate Synonym
- NSC 29887 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0513 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
| Boiling Point | 73-77 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 152.19 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
