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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
Names and Synonyms:
Adamantyl Bromomethyl Ketone
Ethanone, 2-bromo-1-tricyclo[3.3.1.13,7]dec-1-yl-
Ketone, 1-adamantyl bromomethyl
2-Bromo-1-tricyclo[3.3.1.13,7]dec-1-ylethanone
1-Adamantyl bromomethyl ketone
1-(Bromoacetyl)adamantane
1-(1-Adamantyl)-2-bromoethanone
Adamantyl bromomethyl ketone
2-Bromo-(1-tricyclo[3.3.1.13,7]dec-1-yl)ethanone
1-(Adamantan-1-yl)-2-bromoethanone
1-(1-Adamantyl)-2-bromoethan-1-one
1-Bromo-2-(1-adamantyl)ethan-2-one
1-(Adamantan-1-yl)-2-bromoethan-1-one
Identifiers:
SMILES:
O=C(CBr)C12CC3CC(CC(C3)C1)C2
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
Key Properties
Melting Point
78-79 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.17 g/mol | CAS Common Chemistry |
| 257.17099999999994 g/mol | RDKit | |
| 256.046277264 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 |
| Molar Refractivity | 59.406000000000034 | RDKit |
