Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017485

Phytochemical name: 4-Butylphenol

Synonymous chemical names:
4-butyl phenol

External chemical identifiers:
CID:CID_15420, ChEMBL:CHEMBL152295, ChEBI:CHEBI:34437, ZINC:ZINC000001600122, FDASRS:22985E4F3Q, SureChEMBL:SCHEMBL20233, MolPort-001-762-071

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Chemical structure information

SMILES:
CCCCc1ccc(cc1)O

InChI:
InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3

InChIKey:
CYYZDBDROVLTJU-UHFFFAOYSA-N

DeepSMILES:
CCCCcccccc6))O

Functional groups:
cO

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002299, MSBNK-EPA-ENTACT_AGILENT002300

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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: Phenols

ClassyFire Subclass: 1-hydroxy-2-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 0.417

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Chemical structure download