phenethyl salicylate

Synonyms: "2-phenylethyl 2-hydroxybenzoate", "2-phenylethyl salicylate", "phenylethyl salicylate", "phenethyl 2-hydroxybenzoate", "phenylethyl salicyalte", "benzylcarbinyl salicylate", "salicylic acid, phenethyl ester", "benzylcarbinyl 2-hydroxybenzoate", "beta-phenylethyl salicylate", "2-hydroxybenzoic acid 2-phenylethyl ester".

Source: phenethyl salicylate is used as flavor and fragrance agent.

Identifiers:

IUPAC Name: 2-phenylethyl 2-hydroxybenzoate
CAS Number: 87-22-9
PubChem ID: 62332
InChiKey: YNMSDIQQNIRGDP-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2O

Structural Properties:

Molecular Formula: C₁₅H₁₄O₃
Molecular Weight: 242.274

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 18

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Zhang Z, Jia C, Hu Y, Sun L, Jiao J, Zhao L, Zhu D, Li J, Tian Y, Bai H, Li R, Hu J. 2012. The estrogenic potential of salicylate esters and their possible risks in foods and cosmetics. Toxicol Lett 209(2):146-153. DOI: 10.1016/j.toxlet.2011.12.004. URL: https://www.sciencedirect.com/science/article/pii/S0378427411016560?via%3Dihub.