Back to Search
Molecule
Benzyl Phenylacetate
CAS: 102-16-9 · C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-16-9
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
102-16-9
SMILES
O=C(Cc1ccccc1)OCc1ccccc1
InChI Key
MIYFJEKZLFWKLZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Names and Synonyms
- Benzyl Phenylacetate Synonym
- Benzeneacetic acid, phenylmethyl ester Synonym
- Acetic acid, phenyl-, benzyl ester Synonym
- Benzyl phenylacetate Synonym
- Benzyl α-toluate Synonym
- Benzyl benzeneacetate Synonym
- Benzyl 2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.27499999999998 g/mol | RDKit | |
| 226.275 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MIYFJEKZLFWKLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52 °C | CAS Common Chemistry |
| Name | Benzyl phenylacetate | 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 | 2.972500000000001 | RDKit |
| 2.9725 | RDKit | |
| Molar Refractivity | 66.38400000000004 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 | 175-176 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 226.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O2.
