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Ethyl 1-Adamantanecarboxylate
CAS: 2094-73-7 | C13H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2094-73-7
Molecular Formula:
C13H20O2
Molecular Mass:
208.30 g/mol
Names and Synonyms:
Ethyl 1-Adamantanecarboxylate
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, ethyl ester
1-Adamantanecarboxylic acid, ethyl ester
1-Adamantylcarboxylic acid ethyl ester
Ethyl 1-adamantanecarboxylate
1-Carbethoxyadamantane
Identifiers:
SMILES:
CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C13H20O2/c1-2-15-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3
Key Properties
Boiling Point
89 °C @ Press: 9.55 Torr
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 | 208.30 g/mol | CAS Common Chemistry |
| 208.30099999999996 g/mol | RDKit | |
| 208.14632988 g/mol | RDKit | |
| Boiling Point | 89 °C @ Press: 9.55 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O2/c1-2-15-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SYEXGNJRYPOUSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1-adamantanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.765900000000001 | RDKit |
| Molar Refractivity | 57.23800000000004 | RDKit |
