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Molecule
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
Identifiers
CAS Registry Number
80-46-6
SMILES
CCC(C)(C)c1ccc(O)cc1
InChI Key
NRZWYNLTFLDQQX-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
Names and Synonyms
- 4-Tert-Pentylphenol Systematic Name
- Phenol, 4-(1,1-dimethylpropyl)- Synonym
- Phenol, p-tert-pentyl- Synonym
- Phenol, p-(1,1-dimethylpropyl)- Synonym
- 4-(1,1-Dimethylpropyl)phenol Synonym
- Amilfenol Synonym
- p-tert-Amylphenol Synonym
- 4-tert-Amylphenol Synonym
- p-(α,α-Dimethylpropyl)phenol Synonym
- p-tert-Pentylphenol Synonym
- 4-tert-Pentylphenol Synonym
- 4-t-Amylphenol Synonym
- p-(1,1-Dimethylpropyl)phenol Synonym
- 4-t-Pentylphenol Synonym
- NSC 403672 Synonym
- NSC 4965 Synonym
- BirexSE Synonym
- 4-(2-Methylbutan-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.962 g/cm3 @ 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 |
| 3.0798 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 51.42380000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 164.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 164.25 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
