Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013331

Phytochemical name: 3-tert-Butylphenol

Synonymous chemical names:
3-tert-butylphenol

External chemical identifiers:
CID:CID_11450, ChEMBL:CHEMBL224899, ChEBI:CHEBI:34348, ZINC:ZINC000002012740, FDASRS:2382U55WN2, SureChEMBL:SCHEMBL50933, MolPort-001-791-405

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Chemical structure information

SMILES:
Oc1cccc(c1)C(C)(C)C

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

InChIKey:
CYEKUDPFXBLGHH-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)CC)C)C

Functional groups:
cO

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002139, MSBNK-EPA-ENTACT_AGILENT002138, MSBNK-EPA-ENTACT_AGILENT002137

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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: -0.128

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Chemical structure download