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Molecule
1-Acetyladamantane
CAS: 1660-04-4 · C12H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1660-04-4
- Molecular Formula
- C12H18O
- Molecular Mass
- 178.28 g/mol
Identifiers
CAS Registry Number
1660-04-4
SMILES
CC(=O)C12CC3CC(CC(C3)C1)C2
InChI Key
DACIGVIOAFXPHW-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
Names and Synonyms
- 1-Acetyladamantane Systematic Name
- Ethanone, 1-tricyclo[3.3.1.13,7]dec-1-yl- Synonym
- Ketone, 1-adamantyl methyl Synonym
- 1-Tricyclo[3.3.1.13,7]dec-1-ylethanone Synonym
- 1-Adamantyl methyl ketone Synonym
- Methyl 1-adamantyl ketone Synonym
- 1-Acetyladamantane Synonym
- Adamantyl methyl ketone Synonym
- 1-(1-Adamantyl)ethanone Synonym
- Methyl adamantyl ketone Synonym
- 1-(Adamantan-1-yl)ethanone Synonym
- 1-(Adamantan-1-yl)ethan-1-one Synonym
- 1-(1-Adamantyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.28 g/mol | CAS Common Chemistry |
| 178.27499999999995 g/mol | RDKit | |
| 178.275 g/mol | RDKit | |
| Canonical SMILES | O=C(C)C12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DACIGVIOAFXPHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | 1-Acetyladamantane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.791800000000001 | RDKit |
| 2.7918 | RDKit | |
| Molar Refractivity | 51.28600000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 178.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 178.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
