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Trans-4′-Butyl[1,1′-Bicyclohexyl]-4-One
CAS: 92413-47-3 | C16H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92413-47-3
Molecular Formula:
C16H28O
Molecular Mass:
236.40 g/mol
Names and Synonyms:
Trans-4′-Butyl[1,1′-Bicyclohexyl]-4-One
[1,1′-Bicyclohexyl]-4-one, 4′-butyl-, trans-
trans-4′-Butyl[1,1′-bicyclohexyl]-4-one
trans-[4′-Butyl-1,1′-bicyclohexyl]-4-one
4-(trans-4-Butylcyclohexyl)cyclohexanone
Identifiers:
SMILES:
CCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1
InChI:
InChI=1/C16H28O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h13-15H,2-12H2,1H3/t13-,14-
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 | 236.40 g/mol | CAS Common Chemistry |
| 236.3989999999999 g/mol | RDKit | |
| 236.214015516 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(CC1)C2CCC(CCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H28O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h13-15H,2-12H2,1H3/t13-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=LDUYZTOYURUHIX-HDJSIYSDNA-N | CAS Common Chemistry |
| Name | trans-4′-Butyl[1,1′-bicyclohexyl]-4-one | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.742300000000005 | RDKit |
| Molar Refractivity | 71.93800000000006 | RDKit |
