Summary

IMPPAT Phytochemical identifier: IMPHY008014

Phytochemical name: Isobutylbenzene

Synonymous chemical names:
(2-methylpropyl)benzene, isobutyl benzene, isobutylbenzene

External chemical identifiers:
CID:10870, ChEMBL:CHEMBL195882, ChEBI:43261, ZINC:ZINC000001615327, FDASRS:FI94T26KGB, SureChEMBL:SCHEMBL57393, MolPort-001-762-123

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Chemical structure information

SMILES:
CC(Cc1ccccc1)C

InChI:
InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey:
KXUHSQYYJYAXGZ-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6)))))))C

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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: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.191

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Chemical structure download