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Molecule
Phenylethyl Benzoate
CAS: 94-47-3 · C15H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-47-3
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
94-47-3
SMILES
O=C(OCCc1ccccc1)c1ccccc1
InChI Key
OSORMYZMWHVFOZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
Names and Synonyms
- Phenylethyl Benzoate Common Name
- Benzoic acid, 2-phenylethyl ester Synonym
- Benzoic acid, phenethyl ester Synonym
- Phenethyl alcohol, benzoate Synonym
- Benzylcarbinyl benzoate Synonym
- Phenethyl benzoate Synonym
- Phenylethyl benzoate Synonym
- β-Phenylethyl benzoate Synonym
- 2-Phenylethyl benzoate Synonym
- β-Phenethyl benzoate Synonym
- NSC 24096 Synonym
- Finsolv SUN Synonym
- X-Tend 226 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.275 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OSORMYZMWHVFOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylethyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.086100000000002 | RDKit |
| 3.0861 | RDKit | |
| Molar Refractivity | 66.87050000000004 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 |
| Boiling Point | 111-115 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
