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Phenylethyl Benzoate
CAS: 94-47-3 | C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-47-3
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
Phenylethyl Benzoate
Benzoic acid, 2-phenylethyl ester
Benzoic acid, phenethyl ester
Phenethyl alcohol, benzoate
Benzylcarbinyl benzoate
Phenethyl benzoate
Phenylethyl benzoate
β-Phenylethyl benzoate
2-Phenylethyl benzoate
β-Phenethyl benzoate
NSC 24096
Finsolv SUN
X-Tend 226
Identifiers:
SMILES:
O=C(OCCc1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
111-115 °C @ Press: 15 Torr
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 |
| 226.275 g/mol | RDKit | |
| 226.099379688 g/mol | RDKit | |
| Boiling Point | 111-115 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 66.87050000000004 | RDKit |
