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Molecule
4-N-Octylphenol
CAS: 1806-26-4 · C14H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1806-26-4
- Molecular Formula
- C14H22O
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
1806-26-4
SMILES
CCCCCCCCc1ccc(O)cc1
InChI Key
NTDQQZYCCIDJRK-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
Names and Synonyms
- 4-N-Octylphenol Synonym
- Phenol, 4-octyl- Synonym
- Phenol, p-octyl- Synonym
- 4-Octylphenol Synonym
- p-Octylphenol Synonym
- 4-n-Octylphenol Synonym
- p-(n-Octyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.32900000000004 g/mol | RDKit | |
| 206.329 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9421 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OC1=CC=C(C=C1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTDQQZYCCIDJRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C | CAS Common Chemistry |
| Name | 4-n-Octylphenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.295200000000005 | RDKit |
| 4.2952 | RDKit | |
| 4.1 | chempirical lib | |
| Molar Refractivity | 65.18680000000005 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 | 113-114 °C @ 3 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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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 = 206.33 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O.
