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Molecule
Phenylethyl Phenylacetate
CAS: 102-20-5 · C16H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-20-5
- Molecular Formula
- C16H16O2
- Molecular Mass
- 240.30 g/mol
Identifiers
CAS Registry Number
102-20-5
SMILES
O=C(Cc1ccccc1)OCCc1ccccc1
InChI Key
ZOZIRNMDEZKZHM-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
Names and Synonyms
- Phenylethyl Phenylacetate Synonym
- Benzeneacetic acid, 2-phenylethyl ester Synonym
- Acetic acid, phenyl-, phenethyl ester Synonym
- Benzylcarbinyl α-toluate Synonym
- Phenylethyl phenylacetate Synonym
- β-Phenylethyl phenylacetate Synonym
- 2-Phenylethyl phenylacetate Synonym
- Phenethyl phenylacetate Synonym
- NSC 6676 Synonym
- 2-Phenylethyl 2-phenylethanoate Synonym
- 2-Phenylethyl 2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.30 g/mol | CAS Common Chemistry |
| 240.30199999999996 g/mol | RDKit | |
| 240.302 g/mol | RDKit | |
| Boiling Point | 330 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOZIRNMDEZKZHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26.5 °C | CAS Common Chemistry |
| Name | Phenylethyl phenylacetate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0150000000000015 | RDKit |
| 3.015 | RDKit | |
| 2.97 | chempirical lib | |
| Molar Refractivity | 71.25100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 240.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 240.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O2.
