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4-(Trans-4-Propylcyclohexyl)Phenol
CAS: 81936-33-6 | C15H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81936-33-6
Molecular Formula:
C15H22O
Molecular Mass:
218.34 g/mol
Names and Synonyms:
4-(Trans-4-Propylcyclohexyl)Phenol
Phenol, 4-(trans-4-propylcyclohexyl)-
Phenol, 4-(4-propylcyclohexyl)-, trans-
4-(trans-4-Propylcyclohexyl)phenol
4-(4′-trans-4′′-Propylcyclohexyl)-1-hydroxybenzene
trans-4-(4-n-Propylcyclohexyl)phenol
4-(4-trans-Propylcyclohexyl)phenol
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
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-
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 | 218.34 g/mol | CAS Common Chemistry |
| 218.33999999999997 g/mol | RDKit | |
| 218.167065324 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 |
| Molar Refractivity | 67.71380000000005 | RDKit |
