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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
Names and Synonyms:
4-Pentylphenol
Phenol, 4-pentyl-
Phenol, p-pentyl-
4-Pentylphenol
Amyl p-hydroxybenzene
p-Amylphenol
p-Pentylphenol
4-Amylphenol
4-n-Pentylphenol
p-Hydroxy-n-pentylbenzene
4-n-Amylphenol
Identifiers:
SMILES:
CCCCCc1ccc(O)cc1
InChI:
InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3
Key Properties
Boiling Point
250.5 °C
CAS Common Chemistry
Melting Point
23 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| 164.120115132 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 |
| Molar Refractivity | 51.33580000000004 | RDKit |
