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Molecule
4-Cumylphenol
CAS: 599-64-4 · C15H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 599-64-4
- Molecular Formula
- C15H16O
- Molecular Mass
- 212.29 g/mol
Identifiers
CAS Registry Number
599-64-4
SMILES
CC(C)(c1ccccc1)c1ccc(O)cc1
InChI Key
QBDSZLJBMIMQRS-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Cumylphenol Synonym
- Phenol, 4-(1-methyl-1-phenylethyl)- Synonym
- Phenol, p-(α,α-dimethylbenzyl)- Synonym
- 4-(1-Methyl-1-phenylethyl)phenol Synonym
- 4-Hydroxydiphenyldimethylmethane Synonym
- 4-(α,α-Dimethylbenzyl)phenol Synonym
- p-(α,α-Dimethylbenzyl)phenol Synonym
- 2-Phenyl-2-(4-hydroxyphenyl)propane Synonym
- p-(α-Cumyl)phenol Synonym
- p-Cumylphenol Synonym
- 4-(Dimethylphenylmethyl)phenol Synonym
- 4-Cumylphenol Synonym
- PCP Synonym
- NSC 6237 Synonym
- 2-(4-Hydroxyphenyl)-2-phenylpropane Synonym
- 4-α-Cumylphenol Synonym
- 4-(2-Phenylpropan-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.29 g/mol | CAS Common Chemistry |
| 212.29199999999997 g/mol | RDKit | |
| 212.292 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0163 g/cm3 @ 20 °C | 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 |
| 3.7181 | RDKit | |
| Molar Refractivity | 66.67680000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 212.120115132 g/mol | RDKit |
| Boiling Point | 213-214 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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Quick conversion
MW = 212.29 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16O.
