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P-Cresyl Phenylacetate
CAS: 101-94-0 | C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-94-0
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
P-Cresyl Phenylacetate
Benzeneacetic acid, 4-methylphenyl ester
Acetic acid, phenyl-, p-tolyl ester
p-Cresyl α-toluate
p-Tolyl phenylacetate
p-Tolyl α-toluate
p-Cresyl phenylacetate
NSC 5981
p-Cresyl 2-phenylacetate
(4-Methylphenyl) 2-phenylacetate
Identifiers:
SMILES:
Cc1ccc(OC(=O)Cc2ccccc2)cc1
InChI:
InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
Key Properties
Melting Point
74-75 °C @ Solvent: Ethanol
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 | 226.27 g/mol | CAS Common Chemistry |
| 226.27500000000003 g/mol | RDKit | |
| 226.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJEQSSJFSNLMLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | p-Cresyl phenylacetate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.1431200000000015 | RDKit |
| Molar Refractivity | 66.96000000000004 | RDKit |
