Back to Search
4-Isopropylphenol
CAS: 99-89-8 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-89-8
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
4-Isopropylphenol
Phenol, 4-(1-methylethyl)-
Phenol, p-isopropyl-
4-(1-Methylethyl)phenol
p-Isopropylphenol
Australol
4-Isopropylphenol
p-Cumenol
NSC 1888
4-(Propan-2-yl)phenol
Identifiers:
SMILES:
CC(C)c1ccc(O)cc1
InChI:
InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
Key Properties
Boiling Point
230 °C
CAS Common Chemistry
Melting Point
62.3 °C
CAS Common Chemistry
Density
0.97 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 | 0.97 g/cm³ | CAS Common Chemistry |
| 0.970 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Isopropylphenol | CAS Common Chemistry |
| Boiling Point | 230 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQUQWHNMBPIWGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62.3 °C | CAS Common Chemistry |
| Name | 4-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 | 2.515600000000001 | RDKit |
| Molar Refractivity | 42.19580000000002 | RDKit |
