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4-(Octyloxy)Phenol
CAS: 3780-50-5 | C14H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3780-50-5
Molecular Formula:
C14H22O2
Molecular Mass:
222.33 g/mol
Names and Synonyms:
4-(Octyloxy)Phenol
Phenol, 4-(octyloxy)-
Phenol, p-(octyloxy)-
4-(Octyloxy)phenol
Hydroquinone octyl ether
p-(Octyloxy)phenol
4-(n-Octyloxy)phenol
Identifiers:
SMILES:
CCCCCCCCOc1ccc(O)cc1
InChI:
InChI=1S/C14H22O2/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11,15H,2-7,12H2,1H3
Key Properties
Boiling Point
127-128 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
60-61 °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 | 222.33 g/mol | CAS Common Chemistry |
| 222.32800000000003 g/mol | RDKit | |
| 222.161979944 g/mol | RDKit | |
| Boiling Point | 127-128 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(OCCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O2/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11,15H,2-7,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFRUPPHPJRZOCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | 4-(Octyloxy)phenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 4.1315000000000035 | RDKit |
| Molar Refractivity | 66.97780000000004 | RDKit |
