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Molecule
4-Butoxyphenol
CAS: 122-94-1 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-94-1
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
122-94-1
SMILES
CCCCOc1ccc(O)cc1
InChI Key
MBGGFXOXUIDRJD-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3
Names and Synonyms
- 4-Butoxyphenol Synonym
- Phenol, 4-butoxy- Synonym
- Phenol, p-butoxy- Synonym
- 4-Butoxyphenol Synonym
- p-Butoxyphenol Synonym
- Hydroquinone butyl ether Synonym
- Hydroquinone monobutyl ether Synonym
- 4-n-Butoxyphenol Synonym
- NSC 60292 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBGGFXOXUIDRJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5 °C | CAS Common Chemistry |
| Name | 4-Butoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.5711000000000004 | RDKit |
| 2.5711 | RDKit | |
| Molar Refractivity | 48.509800000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
| Boiling Point | 125 °C @ 4 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.
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MW = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
