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Molecule
4-(Octyloxy)Phenol
CAS: 3780-50-5 · C14H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3780-50-5
- Molecular Formula
- C14H22O2
- Molecular Mass
- 222.33 g/mol
Identifiers
CAS Registry Number
3780-50-5
SMILES
CCCCCCCCOc1ccc(O)cc1
InChI Key
HFRUPPHPJRZOCM-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O2/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11,15H,2-7,12H2,1H3
Names and Synonyms
- 4-(Octyloxy)Phenol Synonym
- Phenol, 4-(octyloxy)- Synonym
- Phenol, p-(octyloxy)- Synonym
- 4-(Octyloxy)phenol Synonym
- Hydroquinone octyl ether Synonym
- p-(Octyloxy)phenol Synonym
- 4-(n-Octyloxy)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.33 g/mol | CAS Common Chemistry |
| 222.32800000000003 g/mol | RDKit | |
| 222.328 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(OCCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O2/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11,15H,2-7,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFRUPPHPJRZOCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | 4-(Octyloxy)phenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 4.1315000000000035 | RDKit |
| 4.1315 | RDKit | |
| 3.81 | chempirical lib | |
| Molar Refractivity | 66.97780000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 222.161979944 g/mol | RDKit |
| Boiling Point | 127-128 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 222.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O2.
