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Hexahydro-2,5-Methanopentalene-3A(1H)-Carboxylic Acid
CAS: 16200-53-6 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16200-53-6
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
Hexahydro-2,5-Methanopentalene-3A(1H)-Carboxylic Acid
2,5-Methanopentalene-3a(1H)-carboxylic acid, hexahydro-
Hexahydro-2,5-methanopentalene-3a(1H)-carboxylic acid
3-Noradamantanecarboxylic acid
Tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)C12CC3CC(CC1C3)C2
InChI:
InChI=1S/C10H14O2/c11-9(12)10-4-6-1-7(5-10)3-8(10)2-6/h6-8H,1-5H2,(H,11,12)
Key Properties
Melting Point
103-105 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| 166.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CC3CC(CC1C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c11-9(12)10-4-6-1-7(5-10)3-8(10)2-6/h6-8H,1-5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RXUUYFUQAGICCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-105 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Hexahydro-2,5-methanopentalene-3a(1H)-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8973 | RDKit |
| Molar Refractivity | 43.62380000000002 | RDKit |
