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4-Butoxyphenol
CAS: 122-94-1 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-94-1
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
4-Butoxyphenol
Phenol, 4-butoxy-
Phenol, p-butoxy-
4-Butoxyphenol
p-Butoxyphenol
Hydroquinone butyl ether
Hydroquinone monobutyl ether
4-n-Butoxyphenol
NSC 60292
Identifiers:
SMILES:
CCCCOc1ccc(O)cc1
InChI:
InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3
Key Properties
Boiling Point
125 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
65.5 °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 | 166.22 g/mol | CAS Common Chemistry |
| 166.099379688 g/mol | RDKit | |
| Boiling Point | 125 °C @ Press: 4 Torr | 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 |
| Molar Refractivity | 48.509800000000034 | RDKit |
