Back to Search
1,3,5,7-Adamantanetetracarboxylic Acid
CAS: 100884-80-8 | C14H16O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100884-80-8
Molecular Formula:
C14H16O8
Molecular Mass:
312.27 g/mol
Names and Synonyms:
1,3,5,7-Adamantanetetracarboxylic Acid
Tricyclo[3.3.1.13,7]decane-1,3,5,7-tetracarboxylic acid
1,3,5,7-Adamantanetetracarboxylic acid
Identifiers:
SMILES:
O=C(O)C12CC3(C(=O)O)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3
InChI:
InChI=1S/C14H16O8/c15-7(16)11-1-12(8(17)18)4-13(2-11,9(19)20)6-14(3-11,5-12)10(21)22/h1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
Key Properties
Melting Point
395 °C (decomp) @ 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 | 312.27 g/mol | CAS Common Chemistry |
| 312.27400000000006 g/mol | RDKit | |
| 312.084517472 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CC3(C(=O)O)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16O8/c15-7(16)11-1-12(8(17)18)4-13(2-11,9(19)20)6-14(3-11,5-12)10(21)22/h1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=VWAIZPYLEYEEFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 395 °C (decomp) @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1,3,5,7-Adamantanetetracarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | 0.6517999999999997 | RDKit |
| Molar Refractivity | 67.97720000000001 | RDKit |
