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4-Tert-Pentylphenol
CAS: 80-46-6 | C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-46-6
Molecular Formula:
C11H16O
Molecular Mass:
164.25 g/mol
Names and Synonyms:
4-Tert-Pentylphenol
Phenol, 4-(1,1-dimethylpropyl)-
Phenol, p-tert-pentyl-
Phenol, p-(1,1-dimethylpropyl)-
4-(1,1-Dimethylpropyl)phenol
Amilfenol
p-tert-Amylphenol
4-tert-Amylphenol
p-(α,α-Dimethylpropyl)phenol
p-tert-Pentylphenol
4-tert-Pentylphenol
4-t-Amylphenol
p-(1,1-Dimethylpropyl)phenol
4-t-Pentylphenol
NSC 403672
NSC 4965
BirexSE
4-(2-Methylbutan-2-yl)phenol
Identifiers:
SMILES:
CCC(C)(C)c1ccc(O)cc1
InChI:
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
Key Properties
Boiling Point
262.5 °C
CAS Common Chemistry
Melting Point
94-95 °C
CAS Common Chemistry
Density
0.96 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 | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| 164.120115132 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.962 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 262.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NRZWYNLTFLDQQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | 4-tert-Pentylphenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.0798000000000014 | RDKit |
| Molar Refractivity | 51.42380000000004 | RDKit |
