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Molecule
4-Pentylphenol
CAS: 14938-35-3 · C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14938-35-3
- Molecular Formula
- C11H16O
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
14938-35-3
SMILES
CCCCCc1ccc(O)cc1
InChI Key
ZNPSUQQXTRRSBM-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3
Names and Synonyms
- 4-Pentylphenol Systematic Name
- Phenol, 4-pentyl- Synonym
- Phenol, p-pentyl- Synonym
- 4-Pentylphenol Synonym
- Amyl p-hydroxybenzene Synonym
- p-Amylphenol Synonym
- p-Pentylphenol Synonym
- 4-Amylphenol Synonym
- 4-n-Pentylphenol Synonym
- p-Hydroxy-n-pentylbenzene Synonym
- 4-n-Amylphenol 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 | |
| Boiling Point | 250.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNPSUQQXTRRSBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23 °C | CAS Common Chemistry |
| Name | 4-Pentylphenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.124900000000002 | RDKit |
| 3.1249 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 51.33580000000004 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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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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MW = 164.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
