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Molecule
Trans-4′-Propyl[1,1′-Bicyclohexyl]-4-One
CAS: 82832-73-3 · C15H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82832-73-3
- Molecular Formula
- C15H26O
- Molecular Mass
- 222.37 g/mol
Identifiers
CAS Registry Number
82832-73-3
SMILES
CCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1
InChI Key
AKCZQKBKWXBJOF-JOCQHMNTNA-N
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-
Names and Synonyms
- Trans-4′-Propyl[1,1′-Bicyclohexyl]-4-One Synonym
- [1,1′-Bicyclohexyl]-4-one, 4′-propyl-, trans- Synonym
- trans-4′-Propyl[1,1′-bicyclohexyl]-4-one Synonym
- 4-(trans-4-Propylcyclohexyl)cyclohexanone Synonym
- trans-4′-Propylbicyclohexan-4-one Synonym
- trans-4-(4-Propylcyclohexyl)cyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999993 g/mol | RDKit | |
| 222.372 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 |
| 4.3522 | RDKit | |
| Molar Refractivity | 67.32100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 222.198365452 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.
External Resources
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MW = 222.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H26O.
