Back to Search
Bicyclo[2.2.1]Heptane-2-Acetic Acid
CAS: 1007-01-8 | C9H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1007-01-8
Molecular Formula:
C9H14O2
Molecular Weight:
154.209 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Heptane-2-Acetic Acid
Bicyclo[2.2.1]heptane-2-acetic acid
2-Norbornaneacetic acid
2-Norbornylacetic acid
NSC 174059
2-(Bicyclo[2.2.1]hept-2-yl)acetic acid
Bicyclo[2.2.1]hept-2-ylacetic acid
2-(Bicyclo[2.2.1]heptan-2-yl)acetic acid
2-[Bicyclo[2.2.1]heptan-2-yl]acetic acid
2-(3-Bicyclo[2.2.1]heptanyl)acetic acid
Identifiers:
SMILES:
O=C(O)CC1CC2CCC1C2
InChI:
InChI=1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.209 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.099379688 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Physical Properties | LogP | 1.8973 | RDKit |
| molecular_mass | 154.21 g/mol | Legacy Database | |
| cas-boiling-point | 91-92 °C @ Press: 23 Torr | Legacy Database | |
| cas-canonical-smile | O=C(O)CC1CC2CCC1C2 | Legacy Database | |
| cas-inchi | InChI=1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=FYHBMPWRHCWNBC-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 95 °C | Legacy Database | |
| cas-name | Bicyclo[2.2.1]heptane-2-acetic acid | Legacy Database | |
| Molar | Molar Refractivity | 41.19080000000001 | RDKit |
