Summary

IMPPAT Phytochemical identifier: IMPHY016412

Phytochemical name: 4-sec-Butylphenol

Synonymous chemical names:
4-(1-methylpropyl)phenol

External chemical identifiers:
CID:7453, ChEMBL:CHEMBL29398, ChEBI:34442, FDASRS:WU4KME5B3X, SureChEMBL:SCHEMBL85692, MolPort-046-926-075

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Chemical structure information

SMILES:
CCC(c1ccc(cc1)O)C

InChI:
InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

InChIKey:
ZUTYZAFDFLLILI-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6))O)))))C

Functional groups:
cO

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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-Likeness score: 0.086

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Chemical structure download