Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007835

Phytochemical name: 4-Isopropylphenol

Synonymous chemical names:
p-isopropylphenol

External chemical identifiers:
CID:CID_7465, ChEMBL:CHEMBL29966, ChEBI:CHEBI:167172, ZINC:ZINC000001577074, FDASRS:9F59JOO816, SureChEMBL:SCHEMBL28954, MolPort-001-759-954

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Chemical structure information

SMILES:
CC(c1ccc(cc1)O)C

InChI:
InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3

InChIKey:
YQUQWHNMBPIWGK-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6))O)))))C

Functional groups:
cO

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002313, MSBNK-EPA-ENTACT_AGILENT002314

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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: Cumenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 0.197

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Chemical structure download