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Molecule
Ethyl 1-Adamantanecarboxylate
CAS: 2094-73-7 · C13H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2094-73-7
- Molecular Formula
- C13H20O2
- Molecular Mass
- 208.30 g/mol
Identifiers
CAS Registry Number
2094-73-7
SMILES
CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChI Key
SYEXGNJRYPOUSI-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 1-Adamantanecarboxylate Synonym
- Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, ethyl ester Synonym
- 1-Adamantanecarboxylic acid, ethyl ester Synonym
- 1-Adamantylcarboxylic acid ethyl ester Synonym
- Ethyl 1-adamantanecarboxylate Synonym
- 1-Carbethoxyadamantane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.30 g/mol | CAS Common Chemistry |
| 208.30099999999996 g/mol | RDKit | |
| 208.301 g/mol | RDKit | |
| 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 |
| 2.7659 | RDKit | |
| Molar Refractivity | 57.23800000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 208.14632988 g/mol | RDKit |
| Boiling Point | 89 °C @ 9.55 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 208.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O2.
