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Molecule
Adamantyl Bromomethyl Ketone
CAS: 5122-82-7 · C12H17BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5122-82-7
- Molecular Formula
- C12H17BrO
- Molecular Mass
- 257.17 g/mol
Identifiers
CAS Registry Number
5122-82-7
SMILES
O=C(CBr)C12CC3CC(CC(C3)C1)C2
InChI Key
KWCDIRFSULAMOC-UHFFFAOYSA-N
InChI
InChI=1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
Names and Synonyms
- Adamantyl Bromomethyl Ketone Common Name
- Ethanone, 2-bromo-1-tricyclo[3.3.1.13,7]dec-1-yl- Synonym
- Ketone, 1-adamantyl bromomethyl Synonym
- 2-Bromo-1-tricyclo[3.3.1.13,7]dec-1-ylethanone Synonym
- 1-Adamantyl bromomethyl ketone Synonym
- 1-(Bromoacetyl)adamantane Synonym
- 1-(1-Adamantyl)-2-bromoethanone Synonym
- Adamantyl bromomethyl ketone Synonym
- 2-Bromo-(1-tricyclo[3.3.1.13,7]dec-1-yl)ethanone Synonym
- 1-(Adamantan-1-yl)-2-bromoethanone Synonym
- 1-(1-Adamantyl)-2-bromoethan-1-one Synonym
- 1-Bromo-2-(1-adamantyl)ethan-2-one Synonym
- 1-(Adamantan-1-yl)-2-bromoethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.17 g/mol | CAS Common Chemistry |
| 257.17099999999994 g/mol | RDKit | |
| 257.171 g/mol | RDKit | |
| Canonical SMILES | O=C(CBr)C12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KWCDIRFSULAMOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Adamantyl bromomethyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.166800000000002 | RDKit |
| 3.1668 | RDKit | |
| Molar Refractivity | 59.406000000000034 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 256.046277264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 257.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17BrO.
