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2-(3-Hydroxy-1-Adamantyl)-2-Oxoacetic Acid
CAS: 709031-28-7 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
709031-28-7
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
2-(3-Hydroxy-1-Adamantyl)-2-Oxoacetic Acid
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-hydroxy-α-oxo-
3-Hydroxy-α-oxotricyclo[3.3.1.13,7]decane-1-acetic acid
2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid
2-(3-Hydroxyadamantan-1-yl)-2-oxoacetic acid
Identifiers:
SMILES:
O=C(O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChI:
InChI=1S/C12H16O4/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-8,16H,1-6H2,(H,14,15)
Key Properties
Melting Point
164-165 °C @ Solvent: Water
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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999994 g/mol | RDKit | |
| 224.10485899199998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)C12CC3CC(CC(O)(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-8,16H,1-6H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=UDKIRRNUAXWHTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.9713999999999998 | RDKit |
| Molar Refractivity | 54.707600000000035 | RDKit |
