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4-(Hexyloxy)Phenol
CAS: 18979-55-0 | C12H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18979-55-0
Molecular Formula:
C12H18O2
Molecular Mass:
194.27 g/mol
Names and Synonyms:
4-(Hexyloxy)Phenol
Phenol, 4-(hexyloxy)-
Phenol, p-(hexyloxy)-
4-(Hexyloxy)phenol
p-(Hexyloxy)phenol
4-n-Hexoxyphenol
4-n-Hexyloxyphenol
p-Hexoxyphenol
Identifiers:
SMILES:
CCCCCCOc1ccc(O)cc1
InChI:
InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3
Key Properties
Boiling Point
112 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
45-47 °C
CAS Common Chemistry
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 | 194.27 g/mol | CAS Common Chemistry |
| 194.274 g/mol | RDKit | |
| 194.130679816 g/mol | RDKit | |
| Boiling Point | 112 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIIIHRLCKLSYNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-47 °C | CAS Common Chemistry |
| Name | 4-(Hexyloxy)phenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.351300000000002 | RDKit |
| Molar Refractivity | 57.74380000000004 | RDKit |
