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4-Tert-Octylphenol
CAS: 140-66-9 | C14H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-66-9
Molecular Formula:
C14H22O
Molecular Mass:
206.33 g/mol
Names and Synonyms:
4-Tert-Octylphenol
Phenol, 4-(1,1,3,3-tetramethylbutyl)-
Phenol, p-(1,1,3,3-tetramethylbutyl)-
4-(1,1,3,3-Tetramethylbutyl)phenol
p-tert-Octylphenol
4-tert-Octylphenol
p-Octylphenol
p-(1,1,3,3-Tetramethylbutyl)phenol
4-Octylphenol
NSC 5427
NSC 7248
p-t-Octylphenol
4-(2,4,4-Trimethylpentan-2-yl)phenol
4-(2,2,4-Trimethylpentan-2-yl)phenol
Identifiers:
SMILES:
CC(C)(C)CC(C)(C)c1ccc(O)cc1
InChI:
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
Key Properties
Boiling Point
158 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
84-85 °C
CAS Common Chemistry
Density
0.89 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 |
| 206.329 g/mol | RDKit | |
| 206.167065324 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.89 g/cm3 @ Temp: 90 °C | CAS Common Chemistry | |
| Boiling Point | 158 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISAVYTVYFVQUDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 4-tert-Octylphenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.106000000000003 | RDKit |
| Molar Refractivity | 65.20480000000005 | RDKit |
