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Molecule
Bicyclo[2.2.1]Heptane-2-Acetic Acid
CAS: 1007-01-8 · C9H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1007-01-8
- Molecular Formula
- C9H14O2
- Molecular Mass
- 154.21 g/mol
Identifiers
CAS Registry Number
1007-01-8
SMILES
O=C(O)CC1CC2CCC1C2
InChI Key
FYHBMPWRHCWNBC-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11)
Names and Synonyms
- Bicyclo[2.2.1]Heptane-2-Acetic Acid Synonym
- Bicyclo[2.2.1]heptane-2-acetic acid Synonym
- 2-Norbornaneacetic acid Synonym
- 2-Norbornylacetic acid Synonym
- NSC 174059 Synonym
- 2-(Bicyclo[2.2.1]hept-2-yl)acetic acid Synonym
- Bicyclo[2.2.1]hept-2-ylacetic acid Synonym
- 2-(Bicyclo[2.2.1]heptan-2-yl)acetic acid Synonym
- 2-[Bicyclo[2.2.1]heptan-2-yl]acetic acid Synonym
- 2-(3-Bicyclo[2.2.1]heptanyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.21 g/mol | CAS Common Chemistry |
| 154.209 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1CC2CCC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FYHBMPWRHCWNBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]heptane-2-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8973 | RDKit |
| Molar Refractivity | 41.19080000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 154.099379688 g/mol | RDKit |
| Boiling Point | 91-92 °C @ 23 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 154.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O2.
