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Trans-4′-Propyl[1,1′-Bicyclohexyl]-4-One
CAS: 82832-73-3 | C15H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82832-73-3
Molecular Formula:
C15H26O
Molecular Mass:
222.37 g/mol
Names and Synonyms:
Trans-4′-Propyl[1,1′-Bicyclohexyl]-4-One
[1,1′-Bicyclohexyl]-4-one, 4′-propyl-, trans-
trans-4′-Propyl[1,1′-bicyclohexyl]-4-one
4-(trans-4-Propylcyclohexyl)cyclohexanone
trans-4′-Propylbicyclohexan-4-one
trans-4-(4-Propylcyclohexyl)cyclohexanone
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1
InChI:
InChI=1/C15H26O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h12-14H,2-11H2,1H3/t12-,13-
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 | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999993 g/mol | RDKit | |
| 222.198365452 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(CC1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C15H26O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h12-14H,2-11H2,1H3/t12-,13- | CAS Common Chemistry |
| InChI Key | InChIKey=AKCZQKBKWXBJOF-JOCQHMNTNA-N | CAS Common Chemistry |
| Name | trans-4′-Propyl[1,1′-bicyclohexyl]-4-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.352200000000004 | RDKit |
| Molar Refractivity | 67.32100000000005 | RDKit |
