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1-Acetyladamantane
CAS: 1660-04-4 | C12H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1660-04-4
Molecular Formula:
C12H18O
Molecular Mass:
178.28 g/mol
Names and Synonyms:
1-Acetyladamantane
Ethanone, 1-tricyclo[3.3.1.13,7]dec-1-yl-
Ketone, 1-adamantyl methyl
1-Tricyclo[3.3.1.13,7]dec-1-ylethanone
1-Adamantyl methyl ketone
Methyl 1-adamantyl ketone
1-Acetyladamantane
Adamantyl methyl ketone
1-(1-Adamantyl)ethanone
Methyl adamantyl ketone
1-(Adamantan-1-yl)ethanone
1-(Adamantan-1-yl)ethan-1-one
1-(1-Adamantyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)C12CC3CC(CC(C3)C1)C2
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
Key Properties
Melting Point
184-186 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.28 g/mol | CAS Common Chemistry |
| 178.27499999999995 g/mol | RDKit | |
| 178.135765196 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 |
| Molar Refractivity | 51.28600000000004 | RDKit |
