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4-N-Octylphenol
CAS: 1806-26-4 | C14H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1806-26-4
Molecular Formula:
C14H22O
Molecular Mass:
206.33 g/mol
Names and Synonyms:
4-N-Octylphenol
Phenol, 4-octyl-
Phenol, p-octyl-
4-Octylphenol
p-Octylphenol
4-n-Octylphenol
p-(n-Octyl)phenol
Identifiers:
SMILES:
CCCCCCCCc1ccc(O)cc1
InChI:
InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
Key Properties
Boiling Point
113-114 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
42-43 °C
CAS Common Chemistry
Density
0.94 g/cm³
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 | 206.33 g/mol | CAS Common Chemistry |
| 206.32900000000004 g/mol | RDKit | |
| 206.167065324 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9421 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 113-114 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTDQQZYCCIDJRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C | CAS Common Chemistry |
| Name | 4-n-Octylphenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.295200000000005 | RDKit |
| Molar Refractivity | 65.18680000000005 | RDKit |
