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4-Cumylphenol
CAS: 599-64-4 | C15H16O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
599-64-4
Molecular Formula:
C15H16O
Molecular Mass:
212.29 g/mol
Names and Synonyms:
4-Cumylphenol
Phenol, 4-(1-methyl-1-phenylethyl)-
Phenol, p-(α,α-dimethylbenzyl)-
4-(1-Methyl-1-phenylethyl)phenol
4-Hydroxydiphenyldimethylmethane
4-(α,α-Dimethylbenzyl)phenol
p-(α,α-Dimethylbenzyl)phenol
2-Phenyl-2-(4-hydroxyphenyl)propane
p-(α-Cumyl)phenol
p-Cumylphenol
4-(Dimethylphenylmethyl)phenol
4-Cumylphenol
PCP
NSC 6237
2-(4-Hydroxyphenyl)-2-phenylpropane
4-α-Cumylphenol
4-(2-Phenylpropan-2-yl)phenol
Identifiers:
SMILES:
CC(C)(c1ccccc1)c1ccc(O)cc1
InChI:
InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
Key Properties
Boiling Point
213-214 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
73 °C
CAS Common Chemistry
Density
1.02 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 | 212.29 g/mol | CAS Common Chemistry |
| 212.29199999999997 g/mol | RDKit | |
| 212.120115132 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0163 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 213-214 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QBDSZLJBMIMQRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 4-Cumylphenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.7181000000000024 | RDKit |
| Molar Refractivity | 66.67680000000004 | RDKit |
