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Molecule
4-(Hexyloxy)Phenol
CAS: 18979-55-0 · C12H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18979-55-0
- Molecular Formula
- C12H18O2
- Molecular Mass
- 194.27 g/mol
Identifiers
CAS Registry Number
18979-55-0
SMILES
CCCCCCOc1ccc(O)cc1
InChI Key
XIIIHRLCKLSYNH-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3
Names and Synonyms
- 4-(Hexyloxy)Phenol Systematic Name
- Phenol, 4-(hexyloxy)- Synonym
- Phenol, p-(hexyloxy)- Synonym
- 4-(Hexyloxy)phenol Synonym
- p-(Hexyloxy)phenol Synonym
- 4-n-Hexoxyphenol Synonym
- 4-n-Hexyloxyphenol Synonym
- p-Hexoxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.27 g/mol | CAS Common Chemistry |
| 194.274 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIIIHRLCKLSYNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-47 °C | CAS Common Chemistry |
| Name | 4-(Hexyloxy)phenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.351300000000002 | RDKit |
| 3.3513 | RDKit | |
| 3.03 | chempirical lib | |
| Molar Refractivity | 57.74380000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 194.130679816 g/mol | RDKit |
| Boiling Point | 112 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 194.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O2.
