Summary

IMPPAT Phytochemical identifier: IMPHY011034

Phytochemical name: Phenethyl phenylacetate

Synonymous chemical names:
2-phenylethyl phenyl acetate, 2-phenylethyl phenylacetate

External chemical identifiers:
CID:7601, ChEMBL:CHEMBL3183441, ChEBI:173735, ZINC:ZINC000000393780, FDASRS:5J5OJ7GH15, SureChEMBL:SCHEMBL245747, MolPort-003-960-044

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Chemical structure information

SMILES:
O=C(Cc1ccccc1)OCCc1ccccc1

InChI:
InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2

InChIKey:
ZOZIRNMDEZKZHM-UHFFFAOYSA-N

DeepSMILES:
O=CCcccccc6)))))))OCCcccccc6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OCCc1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCCC1)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.233

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Chemical structure download