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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 Mass:
154.21 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)
Key Properties
Boiling Point
91-92 °C @ Press: 23 Torr
CAS Common Chemistry
Melting Point
95 °C
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 | 154.21 g/mol | CAS Common Chemistry |
| 154.209 g/mol | RDKit | |
| 154.099379688 g/mol | RDKit | |
| Boiling Point | 91-92 °C @ Press: 23 Torr | CAS Common Chemistry |
| 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 | RDKit |
