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O-Sec-Butylphenol
CAS: 89-72-5 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-72-5
Molecular Formula:
C10H14O
Molecular Mass:
150.22 g/mol
Names and Synonyms:
O-Sec-Butylphenol
Phenol, 2-(1-methylpropyl)-
Phenol, o-sec-butyl-
2-(1-Methylpropyl)phenol
o-sec-Butylphenol
2-sec-Butylphenol
2-(2-Butyl)phenol
(±)-2-sec-Butylphenol
2-(Butan-2-yl)phenol
2-Butan-2-ylphenol
Identifiers:
SMILES:
CCC(C)c1ccccc1O
InChI:
InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3
Key Properties
Boiling Point
224-237 °C
CAS Common Chemistry
Melting Point
14 °C
CAS Common Chemistry
Density
98.04 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 | 98.04 g/cm³ | CAS Common Chemistry |
| 98.04 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-sec-Butylphenol | CAS Common Chemistry |
| Boiling Point | 224-237 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NGFPWHGISWUQOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14 °C | CAS Common Chemistry |
| Name | 2-sec-Butylphenol | CAS Common Chemistry |
| o-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 | 2.9057000000000017 | RDKit |
| Molar Refractivity | 46.81280000000004 | RDKit |
