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Molecule
4-(Trans-4-Propylcyclohexyl)Phenol
CAS: 81936-33-6 · C15H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81936-33-6
- Molecular Formula
- C15H22O
- Molecular Mass
- 218.34 g/mol
Identifiers
CAS Registry Number
81936-33-6
SMILES
CCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChI Key
AHAZEMSUUYFDMM-JOCQHMNTNA-N
InChI
InChI=1/C15H22O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h8-13,16H,2-7H2,1H3/t12-,13-
Names and Synonyms
- 4-(Trans-4-Propylcyclohexyl)Phenol Synonym
- Phenol, 4-(trans-4-propylcyclohexyl)- Synonym
- Phenol, 4-(4-propylcyclohexyl)-, trans- Synonym
- 4-(trans-4-Propylcyclohexyl)phenol Synonym
- 4-(4′-trans-4′′-Propylcyclohexyl)-1-hydroxybenzene Synonym
- trans-4-(4-n-Propylcyclohexyl)phenol Synonym
- 4-(4-trans-Propylcyclohexyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.34 g/mol | CAS Common Chemistry |
| 218.33999999999997 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C15H22O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h8-13,16H,2-7H2,1H3/t12-,13- | CAS Common Chemistry |
| InChI Key | InChIKey=AHAZEMSUUYFDMM-JOCQHMNTNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Propylcyclohexyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.4661000000000035 | RDKit |
| 4.4661 | RDKit | |
| 4.25 | chempirical lib | |
| Molar Refractivity | 67.71380000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 218.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 218.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O.
