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Molecule
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 Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
700-58-3
SMILES
O=C1C2CC3CC(C2)CC1C3
InChI Key
IYKFYARMMIESOX-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2
Names and Synonyms
- Adamantanone Common Name
- Tricyclo[3.3.1.13,7]decan-2-one Synonym
- 2-Adamantanone Synonym
- Tricyclo[3.3.1.13,7]decanone Synonym
- Adamantanone Synonym
- 2-Oxoadamantane Synonym
- 2-Adamantone Synonym
- NSC 126345 Synonym
- 2-Adamantaneone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.221 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adamantanone | CAS Common Chemistry |
| Canonical SMILES | O=C1C2CC3CC1CC(C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IYKFYARMMIESOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224.0-225.0 °C | CAS Common Chemistry |
| Name | Adamantanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.0116 | RDKit |
| Molar Refractivity | 42.052000000000014 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 150.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O.
