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Molecule
Adamantanone Oxime
CAS: 4500-12-3 · C10H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4500-12-3
- Molecular Formula
- C10H15NO
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
4500-12-3
SMILES
ON=C1C2CC3CC(C2)CC1C3
InChI Key
RABVIFXMFZFITE-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c12-11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9,12H,1-5H2
Names and Synonyms
- Adamantanone Oxime Common Name
- Tricyclo[3.3.1.13,7]decan-2-one, oxime Synonym
- 2-Adamantanone, oxime Synonym
- Tricyclo[3.3.1.13,7]decanone, oxime Synonym
- Adamantanone oxime Synonym
- 2-Hydroxyiminoadamantane Synonym
- NSC 127840 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=RABVIFXMFZFITE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162.8-163.6 °C | CAS Common Chemistry |
| Molecular Mass | 165.24 g/mol | CAS Common Chemistry |
| 165.236 g/mol | RDKit | |
| Canonical SMILES | ON=C1C2CC3CC1CC(C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO/c12-11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9,12H,1-5H2 | CAS Common Chemistry |
| Name | Adamantanone oxime | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.2727000000000004 | RDKit |
| 2.2727 | RDKit | |
| 2.46 | chempirical lib | |
| Molar Refractivity | 46.26650000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 165.1153641 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 = 165.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO.
