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Molecule
Trans-4′-Butyl[1,1′-Bicyclohexyl]-4-One
CAS: 92413-47-3 · C16H28O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92413-47-3
- Molecular Formula
- C16H28O
- Molecular Mass
- 236.40 g/mol
Identifiers
CAS Registry Number
92413-47-3
SMILES
CCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1
InChI Key
LDUYZTOYURUHIX-HDJSIYSDNA-N
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-
Names and Synonyms
- Trans-4′-Butyl[1,1′-Bicyclohexyl]-4-One Synonym
- [1,1′-Bicyclohexyl]-4-one, 4′-butyl-, trans- Synonym
- trans-4′-Butyl[1,1′-bicyclohexyl]-4-one Synonym
- trans-[4′-Butyl-1,1′-bicyclohexyl]-4-one Synonym
- 4-(trans-4-Butylcyclohexyl)cyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.40 g/mol | CAS Common Chemistry |
| 236.3989999999999 g/mol | RDKit | |
| 236.399 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 |
| 4.7423 | RDKit | |
| Molar Refractivity | 71.93800000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 236.214015516 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.
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MW = 236.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H28O.
