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4-Sec-Butylphenol
CAS: 99-71-8 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-71-8
Molecular Formula:
C10H14O
Molecular Mass:
150.22 g/mol
Names and Synonyms:
4-Sec-Butylphenol
Phenol, 4-(1-methylpropyl)-
Phenol, p-sec-butyl-
4-(1-Methylpropyl)phenol
p-sec-Butylphenol
4-sec-Butylphenol
4-(2-Butyl)phenol
NSC 2210
(±)-4-sec-Butylphenol
4-(Butan-2-yl)phenol
Identifiers:
SMILES:
CCC(C)c1ccc(O)cc1
InChI:
InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3
Key Properties
Boiling Point
241 °C
CAS Common Chemistry
Melting Point
61.5 °C
CAS Common Chemistry
Density
0.99 g/cm³
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 | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.104465068 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9883 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUTYZAFDFLLILI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 4-sec-Butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.9057000000000013 | RDKit |
| Molar Refractivity | 46.81280000000004 | RDKit |
