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Molecule
1-Adamantaneacetic Acid
CAS: 4942-47-6 · C12H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4942-47-6
- Molecular Formula
- C12H18O2
- Molecular Mass
- 194.27 g/mol
Identifiers
CAS Registry Number
4942-47-6
SMILES
O=C(O)CC12CC3CC(CC(C3)C1)C2
InChI Key
AOTQGWFNFTVXNQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
Names and Synonyms
- 1-Adamantaneacetic Acid Systematic Name
- Tricyclo[3.3.1.13,7]decane-1-acetic acid Synonym
- 1-Adamantaneacetic acid Synonym
- 2-(1-Adamantyl)acetic acid Synonym
- α-(1-Adamantyl)acetic acid Synonym
- 1-(Carboxymethyl)adamantane Synonym
- 1-Adamantylacetic acid Synonym
- Adamantylacetic acid Synonym
- (Adamantan-1-yl)acetic acid Synonym
- NSC 310162 Synonym
- (Tricyclo[3.3.1.13,7]dec-1-yl)acetic acid Synonym
- 2-(Adamantan-1-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.27 g/mol | CAS Common Chemistry |
| 194.27399999999994 g/mol | RDKit | |
| 194.274 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=AOTQGWFNFTVXNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | 1-Adamantaneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.677500000000001 | RDKit |
| 2.6775 | RDKit | |
| Molar Refractivity | 52.85780000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 194.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 194.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O2.
