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1-Adamantanecarboxylic Acid
CAS: 828-51-3 | C11H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
828-51-3
Molecular Formula:
C11H16O2
Molecular Mass:
180.25 g/mol
Names and Synonyms:
1-Adamantanecarboxylic Acid
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid
1-Adamantanecarboxylic acid
Adamantoic acid
1-Carboxyadamantane
1-Adamantane-1-carboxylic acid
NSC 94182
1-Adamantylcarboxylic acid
Identifiers:
SMILES:
O=C(O)C12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
Key Properties
Melting Point
181 °C
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 | 180.25 g/mol | CAS Common Chemistry |
| 180.24699999999996 g/mol | RDKit | |
| 180.115029752 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Adamantanecarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JIMXXGFJRDUSRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | 1-Adamantanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.2874000000000008 | RDKit |
| Molar Refractivity | 48.240800000000036 | RDKit |
