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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
Names and Synonyms:
1-Adamantaneacetic Acid
Tricyclo[3.3.1.13,7]decane-1-acetic acid
1-Adamantaneacetic acid
2-(1-Adamantyl)acetic acid
α-(1-Adamantyl)acetic acid
1-(Carboxymethyl)adamantane
1-Adamantylacetic acid
Adamantylacetic acid
(Adamantan-1-yl)acetic acid
NSC 310162
(Tricyclo[3.3.1.13,7]dec-1-yl)acetic acid
2-(Adamantan-1-yl)acetic acid
Identifiers:
SMILES:
O=C(O)CC12CC3CC(CC(C3)C1)C2
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)
Key Properties
Melting Point
133 °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
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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 | 194.27 g/mol | CAS Common Chemistry |
| 194.27399999999994 g/mol | RDKit | |
| 194.130679816 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 |
| Molar Refractivity | 52.85780000000003 | RDKit |
