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Adamantanone
CAS: 700-58-3 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
700-58-3
Molecular Formula:
C10H14O
Molecular Weight:
150.221 g/mol
Names and Synonyms:
Adamantanone
2-Adamantaneone
NSC 126345
2-Adamantone
2-Oxoadamantane
Adamantanone
Tricyclo[3.3.1.13,7]decanone
2-Adamantanone
Tricyclo[3.3.1.13,7]decan-2-one
Identifiers:
SMILES:
O=C1C2CC3CC(C2)CC1C3
InChI:
InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.22 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Adamantanone | Legacy Database | |
| cas-canonical-smile | O=C1C2CC3CC1CC(C2)C3 | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IYKFYARMMIESOX-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 224.0-225.0 °C | Legacy Database | |
| cas-name | Adamantanone | Legacy Database | |
| wikipedia-name | Adamantanone | Legacy Database | |
| LogP | 2.0116 | RDKit | |
| Molecular | Molecular Weight | 150.221 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.104465068 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 42.052000000000014 | RDKit |
