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Molecule
P-Cresyl Phenylacetate
CAS: 101-94-0 · C15H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-94-0
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
101-94-0
SMILES
Cc1ccc(OC(=O)Cc2ccccc2)cc1
InChI Key
OJEQSSJFSNLMLB-UHFFFAOYSA-N
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
Names and Synonyms
- P-Cresyl Phenylacetate Common Name
- Benzeneacetic acid, 4-methylphenyl ester Synonym
- Acetic acid, phenyl-, p-tolyl ester Synonym
- p-Cresyl α-toluate Synonym
- p-Tolyl phenylacetate Synonym
- p-Tolyl α-toluate Synonym
- p-Cresyl phenylacetate Synonym
- NSC 5981 Synonym
- p-Cresyl 2-phenylacetate Synonym
- (4-Methylphenyl) 2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.27500000000003 g/mol | RDKit | |
| 226.275 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 |
| 3.1431 | RDKit | |
| Molar Refractivity | 66.96000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 226.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 226.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O2.
