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Molecule
Phenethyl Salicylate
CAS: 87-22-9 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-22-9
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
87-22-9
SMILES
O=C(OCCc1ccccc1)c1ccccc1O
InChI Key
YNMSDIQQNIRGDP-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
Names and Synonyms
- Phenethyl Salicylate Common Name
- Benzoic acid, 2-hydroxy-, 2-phenylethyl ester Synonym
- Salicylic acid, phenethyl ester Synonym
- Benzylcarbinyl salicylate Synonym
- Phenethyl salicylate Synonym
- 2-Phenylethyl salicylate Synonym
- NSC 72035 Synonym
- 2-Hydroxy-benzoic acid phenethyl ester Synonym
- 2-Phenylethyl 2-hydroxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)C=2C=CC=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YNMSDIQQNIRGDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenethyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.791700000000002 | RDKit |
| 2.7917 | RDKit | |
| Molar Refractivity | 68.53530000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 242.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
