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2-Isopropylphenol
CAS: 88-69-7 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-69-7
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
2-Isopropylphenol
Phenol, 2-(1-methylethyl)-
Phenol, o-isopropyl-
2-(1-Methylethyl)phenol
o-Isopropylphenol
2-Isopropylphenol
o-Hydroxycumene
o-Cumenol
NSC 5103
2-(Propan-2-yl)phenol
Identifiers:
SMILES:
CC(C)c1ccccc1O
InChI:
InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
Key Properties
Boiling Point
213.5 °C
CAS Common Chemistry
Melting Point
15.5 °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 | 136.19 g/mol | CAS Common Chemistry |
| 136.19399999999996 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9929 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 213.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRBJBYGJVIBWIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15.5 °C | CAS Common Chemistry |
| Name | 2-Isopropylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.5156000000000014 | RDKit |
| Molar Refractivity | 42.19580000000002 | RDKit |
