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1,3-Adamantanediacetic Acid
CAS: 17768-28-4 | C14H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17768-28-4
Molecular Formula:
C14H20O4
Molecular Mass:
252.31 g/mol
Names and Synonyms:
1,3-Adamantanediacetic Acid
Tricyclo[3.3.1.13,7]decane-1,3-diacetic acid
1,3-Adamantanediacetic acid
1,3-Bis(carboxymethyl)adamantane
2,2′-(Adamantane-1,3-diyl)diacetic acid
2-[3-(Carboxymethyl)adamantan-1-yl]acetic acid
2-[3-(Carboxymethyl)-1-adamantyl]acetic acid
Identifiers:
SMILES:
O=C(O)CC12CC3CC(C1)CC(CC(=O)O)(C3)C2
InChI:
InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)
Key Properties
Melting Point
244-244.5 °C @ Solvent: Methanol
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 | 252.31 g/mol | CAS Common Chemistry |
| 252.30999999999992 g/mol | RDKit | |
| 252.13615912 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC12CC3CC(C1)CC(CC(=O)O)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UTENGZNBNPABQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244-244.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1,3-Adamantanediacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.522400000000001 | RDKit |
| Molar Refractivity | 64.05360000000003 | RDKit |
