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Trans-4′-Pentyl[1,1′-Bicyclohexyl]-4-One
CAS: 84868-02-0 | C17H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84868-02-0
Molecular Formula:
C17H30O
Molecular Mass:
250.43 g/mol
Names and Synonyms:
Trans-4′-Pentyl[1,1′-Bicyclohexyl]-4-One
[1,1′-Bicyclohexyl]-4-one, 4′-pentyl-, trans-
trans-4′-Pentyl[1,1′-bicyclohexyl]-4-one
4-(trans-4-Pentylcyclohexyl)cyclohexanone
Identifiers:
SMILES:
CCCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1
InChI:
InChI=1/C17H30O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h14-16H,2-13H2,1H3/t14-,15-
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 | 250.43 g/mol | CAS Common Chemistry |
| 250.4259999999999 g/mol | RDKit | |
| 250.22966558 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(CC1)C2CCC(CCCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H30O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h14-16H,2-13H2,1H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=OZLFNAZSDVXEFU-SHTZXODSNA-N | CAS Common Chemistry |
| Name | trans-4′-Pentyl[1,1′-bicyclohexyl]-4-one | 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 |
| Molar Refractivity | 76.55500000000006 | RDKit |
