Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005145

Phytochemical name: 4-Propylphenol

Synonymous chemical names:
p-hydroxyphenylpropane

External chemical identifiers:
CID:CID_12580, ChEMBL:CHEMBL35297, ChEBI:CHEBI:34434, ZINC:ZINC000001692500, FDASRS:H27VG833JY, SureChEMBL:SCHEMBL52058, MolPort-001-790-225

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Chemical structure information

SMILES:
CCCc1ccc(cc1)O

InChI:
InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

InChIKey:
KLSLBUSXWBJMEC-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6))O

Functional groups:
cO

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002203, MSBNK-EPA-ENTACT_AGILENT002204

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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: 0.341

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Chemical structure download