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4-Butylphenol
CAS: 1638-22-8 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1638-22-8
Molecular Formula:
C10H14O
Molecular Weight:
150.22099999999998 g/mol
Names and Synonyms:
4-Butylphenol
1-(p-Hydroxyphenyl)butane
p-Hydroxybutylbenzene
p-Butylphenol
4-Butylphenol
Phenol, 4-butyl-
NSC 407848
p-Hydroxy-n-butylbenzene
4-n-Butylphenol
p-n-Butylphenol
Phenol, p-butyl-
Identifiers:
SMILES:
CCCCc1ccc(O)cc1
InChI:
InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 150.22099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.104465068 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Physical Properties | LogP | 2.734800000000001 | RDKit |
| molecular_mass | 150.22 g/mol | Legacy Database | |
| density | 0.98 g/cm³ | Legacy Database | |
| cas-boiling-point | 248 °C | Legacy Database | |
| cas-canonical-smile | OC1=CC=C(C=C1)CCCC | Legacy Database | |
| cas-density | 0.978 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=CYYZDBDROVLTJU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 22 °C | Legacy Database | |
| cas-name | 4-Butylphenol | Legacy Database | |
| Molar | Molar Refractivity | 46.71880000000004 | RDKit |
