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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 Weight:
150.22099999999998 g/mol
Names and Synonyms:
4-Tert-Butylphenol
4-(1,1-Dimethylethyl)phenol
B 110666
NSC 3697
PTBP
4-tert-Butylphenol
p-tert-Butylphenol
Butylphen
Phenol, p-tert-butyl-
Phenol, 4-(1,1-dimethylethyl)-
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
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.22 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/4-tert-Butylphenol | Legacy Database | |
| cas-boiling-point | 237 °C | Legacy Database | |
| cas-canonical-smile | OC1=CC=C(C=C1)C(C)(C)C | Legacy Database | |
| cas-density | 0.9 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 98 °C | Legacy Database | |
| cas-name | 4-tert-Butylphenol | Legacy Database | |
| wikipedia-name | 4-tert-Butylphenol | Legacy Database | |
| LogP | 2.689700000000001 | RDKit | |
| Molecular | Molecular Weight | 150.22099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.104465068 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 46.80680000000004 | RDKit |
