Back to Search
4-Tert-Butylphenol
CAS: 98-54-4 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-54-4
Molecular Formula:
C10H14O
Molecular Mass:
150.22 g/mol
Names and Synonyms:
4-Tert-Butylphenol
Phenol, 4-(1,1-dimethylethyl)-
Phenol, p-tert-butyl-
4-(1,1-Dimethylethyl)phenol
Butylphen
p-tert-Butylphenol
4-tert-Butylphenol
PTBP
NSC 3697
B 110666
Identifiers:
SMILES:
CC(C)(C)c1ccc(O)cc1
InChI:
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
Key Properties
Boiling Point
237 °C
CAS Common Chemistry
Melting Point
98 °C
CAS Common Chemistry
Density
0.90 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 | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.104465068 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-tert-Butylphenol | CAS Common Chemistry |
| Boiling Point | 237 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 4-tert-Butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.689700000000001 | RDKit |
| Molar Refractivity | 46.80680000000004 | RDKit |
