Summary

IMPPAT Phytochemical identifier: IMPHY009861

Phytochemical name: p-Tolyl acetate

Synonymous chemical names:
p-cresyl acetate, p-tolyl acetate

External chemical identifiers:
CID:8797, ChEMBL:CHEMBL501246, ChEBI:9627, ZINC:ZINC000000409286, FDASRS:42I5PWW20C, SureChEMBL:SCHEMBL280615, MolPort-001-788-469

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Chemical structure information

SMILES:
CC(=O)Oc1ccc(cc1)C

InChI:
InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3

InChIKey:
CDJJKTLOZJAGIZ-UHFFFAOYSA-N

DeepSMILES:
CC=O)Occcccc6))C

Functional groups:
cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP-Likeness score: -0.177

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Chemical structure download