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Molecule
4-[2-(Trans-4-Propylcyclohexyl)Ethyl]Cyclohexanone
CAS: 117923-32-7 · C17H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117923-32-7
- Molecular Formula
- C17H30O
- Molecular Mass
- 250.43 g/mol
Identifiers
CAS Registry Number
117923-32-7
SMILES
CCC[C@H]1CC[C@H](CCC2CCC(=O)CC2)CC1
InChI Key
OLRRTAGESHHXPY-SHTZXODSNA-N
InChI
InChI=1/C17H30O/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(18)13-11-16/h14-16H,2-13H2,1H3/t14-,15-
Names and Synonyms
- 4-[2-(Trans-4-Propylcyclohexyl)Ethyl]Cyclohexanone Synonym
- Cyclohexanone, 4-[2-(trans-4-propylcyclohexyl)ethyl]- Synonym
- Cyclohexanone, 4-[2-(4-propylcyclohexyl)ethyl]-, trans- Synonym
- 4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.43 g/mol | CAS Common Chemistry |
| 250.42599999999993 g/mol | RDKit | |
| 250.426 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(CC1)CCC2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H30O/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(18)13-11-16/h14-16H,2-13H2,1H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=OLRRTAGESHHXPY-SHTZXODSNA-N | CAS Common Chemistry |
| Name | 4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.132400000000005 | RDKit |
| 5.1324 | RDKit | |
| Molar Refractivity | 76.55500000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 250.22966558 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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20
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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 = 250.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H30O.
