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Molecule
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
Identifiers
CAS Registry Number
140-66-9
SMILES
CC(C)(C)CC(C)(C)c1ccc(O)cc1
InChI Key
ISAVYTVYFVQUDY-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Tert-Octylphenol Synonym
- Phenol, 4-(1,1,3,3-tetramethylbutyl)- Synonym
- Phenol, p-(1,1,3,3-tetramethylbutyl)- Synonym
- 4-(1,1,3,3-Tetramethylbutyl)phenol Synonym
- p-tert-Octylphenol Synonym
- 4-tert-Octylphenol Synonym
- p-Octylphenol Synonym
- p-(1,1,3,3-Tetramethylbutyl)phenol Synonym
- 4-Octylphenol Synonym
- NSC 5427 Synonym
- NSC 7248 Synonym
- p-t-Octylphenol Synonym
- 4-(2,4,4-Trimethylpentan-2-yl)phenol Synonym
- 4-(2,2,4-Trimethylpentan-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.329 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.89 g/cm3 @ 90 °C | 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 |
| 4.106 | RDKit | |
| 4.1 | chempirical lib | |
| Molar Refractivity | 65.20480000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 206.167065324 g/mol | RDKit |
| Boiling Point | 158 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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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Quick conversion
MW = 206.33 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O.
