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Phenylethyl Phenylacetate
CAS: 102-20-5 | C16H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-20-5
Molecular Formula:
C16H16O2
Molecular Mass:
240.30 g/mol
Names and Synonyms:
Phenylethyl Phenylacetate
Benzeneacetic acid, 2-phenylethyl ester
Acetic acid, phenyl-, phenethyl ester
Benzylcarbinyl α-toluate
Phenylethyl phenylacetate
β-Phenylethyl phenylacetate
2-Phenylethyl phenylacetate
Phenethyl phenylacetate
NSC 6676
2-Phenylethyl 2-phenylethanoate
2-Phenylethyl 2-phenylacetate
Identifiers:
SMILES:
O=C(Cc1ccccc1)OCCc1ccccc1
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
Key Properties
Boiling Point
330 °C
CAS Common Chemistry
Melting Point
26.5 °C
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 | 240.30 g/mol | CAS Common Chemistry |
| 240.30199999999996 g/mol | RDKit | |
| 240.115029752 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 |
| Molar Refractivity | 71.25100000000005 | RDKit |
