Summary

IMPPAT Phytochemical identifier: IMPHY012588

Phytochemical name: Phenyl isobutyrate

Synonymous chemical names:
phenyl isobutyrate

External chemical identifiers:
CID:519756, ZINC:ZINC000000402171, SureChEMBL:SCHEMBL514357, MolPort-003-922-565

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Chemical structure information

SMILES:
CC(C(=O)Oc1ccccc1)C

InChI:
InChI=1S/C10H12O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey:
PIZOACXKIKXRDJ-UHFFFAOYSA-N

DeepSMILES:
CCC=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 Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: -0.256

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Chemical structure download