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4-(Trans-4-Pentylcyclohexyl)Phenol
CAS: 82575-69-7 | C17H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82575-69-7
Molecular Formula:
C17H26O
Molecular Mass:
246.39 g/mol
Names and Synonyms:
4-(Trans-4-Pentylcyclohexyl)Phenol
Phenol, 4-(trans-4-pentylcyclohexyl)-
Phenol, 4-(4-pentylcyclohexyl)-, trans-
4-(trans-4-Pentylcyclohexyl)phenol
p-(trans-4-Pentylcyclohexyl)phenol
trans-(4-Pentylcyclohexyl)phenol
p-(trans-4-n-Pentylcyclohexyl)phenol
PCH 500
4-(trans-4-n-Pentylcyclohexyl)phenol
trans-4-(4-Pentylcyclohexyl)phenol
p-(trans-4-n-Propylcyclohexyl)phenol
Identifiers:
SMILES:
CCCCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChI:
InChI=1/C17H26O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15,18H,2-9H2,1H3/t14-,15-
Key Properties
Melting Point
133-135 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.39 g/mol | CAS Common Chemistry |
| 246.39399999999998 g/mol | RDKit | |
| 246.198365452 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C2CCC(CCCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H26O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15,18H,2-9H2,1H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=QRAZRBGYBYIGRL-SHTZXODSNA-N | CAS Common Chemistry |
| Melting Point | 133-135 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-(trans-4-Pentylcyclohexyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 5.246300000000005 | RDKit |
| Molar Refractivity | 76.94780000000006 | RDKit |
