Summary

IMPPAT Phytochemical identifier: IMPHY011029

Phytochemical name: Phenethyl benzoate

Synonymous chemical names:
2-phenyl ethyl benzoate, 2-phenylethyl benzoate, phenyl ethyl benzoate, phenylethyl benzoate

External chemical identifiers:
CID:7194, ChEMBL:CHEMBL2252208, ChEBI:156233, ZINC:ZINC000000410077, FDASRS:0C143929GK, SureChEMBL:SCHEMBL168823, MolPort-001-740-596

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Chemical structure information

SMILES:
O=C(c1ccccc1)OCCc1ccccc1

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

InChIKey:
OSORMYZMWHVFOZ-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))OCCcccccc6

Functional groups:
cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.25

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Chemical structure download