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Molecule
4-Tert-Butylphenol
CAS: 98-54-4 · C10H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-54-4
- Molecular Formula
- C10H14O
- Molecular Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
98-54-4
SMILES
CC(C)(C)c1ccc(O)cc1
InChI Key
QHPQWRBYOIRBIT-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
Names and Synonyms
- 4-Tert-Butylphenol Systematic Name
- Phenol, 4-(1,1-dimethylethyl)- Synonym
- Phenol, p-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)phenol Synonym
- Butylphen Synonym
- p-tert-Butylphenol Synonym
- 4-tert-Butylphenol Synonym
- PTBP Synonym
- NSC 3697 Synonym
- B 110666 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.221 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 |
| 2.6897 | RDKit | |
| 2.54 | chempirical lib | |
| Molar Refractivity | 46.80680000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 150.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 150.22 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O.
