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2,4-Dicumylphenol
CAS: 2772-45-4 | C24H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2772-45-4
Molecular Formula:
C24H26O
Molecular Mass:
330.47 g/mol
Names and Synonyms:
2,4-Dicumylphenol
Phenol, 2,4-bis(1-methyl-1-phenylethyl)-
Phenol, 2,4-bis(α,α-dimethylbenzyl)-
2,4-Bis(1-methyl-1-phenylethyl)phenol
2,4-Bis(α,α-dimethylbenzyl)phenol
2,4-Dicumylphenol
2,4-(α,α-Dimethylbenzyl)phenol
4,6-Bis(α,α-dimethylbenzyl)phenol
2,4-Bis(2-phenylpropan-2-yl)phenol
Identifiers:
SMILES:
CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1
InChI:
InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3
Key Properties
Boiling Point
330 °C
CAS Common Chemistry
Melting Point
65.5-67 °C
CAS Common Chemistry
Density
1.06 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 | 330.47 g/mol | CAS Common Chemistry |
| 330.47099999999995 g/mol | RDKit | |
| 330.198365452 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.063 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 330 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1C(C=2C=CC=CC2)(C)C)C(C=3C=CC=CC3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMUYQRFTLHAARI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5-67 °C | CAS Common Chemistry |
| Name | 2,4-Dicumylphenol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 6.044000000000007 | RDKit |
| Molar Refractivity | 105.24680000000004 | RDKit |
