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1,3-Adamantanedicarboxylic Acid
CAS: 39269-10-8 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39269-10-8
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
1,3-Adamantanedicarboxylic Acid
Tricyclo[3.3.1.13,7]decane-1,3-dicarboxylic acid
1,3-Adamantanedicarboxylic acid
1,3-Dicarboxyadamantane
Identifiers:
SMILES:
O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2
InChI:
InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)
Key Properties
Melting Point
279.5-280.5 °C @ Solvent: Acetic acid
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 | |
| 224.104858992 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PAVQGHWQOQZQEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 279.5-280.5 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1,3-Adamantanedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.7422 | RDKit |
| Molar Refractivity | 54.81960000000003 | RDKit |
