Summary

IMPPAT Phytochemical identifier: IMPHY012071

Phytochemical name: 2,4-Di-tert-butylphenol

Synonymous chemical names:
2,4-di-t-butylphenol, 2,4-di-tert-butylphenol, 2,4-di-tert.butyl-phenol

External chemical identifiers:
CID:7311, ChEMBL:CHEMBL29873, ChEBI:89188, ZINC:ZINC000001081075, FDASRS:FOB94G6HZT, SureChEMBL:SCHEMBL109921, MolPort-000-917-830

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Chemical structure information

SMILES:
Oc1ccc(cc1C(C)(C)C)C(C)(C)C

InChI:
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

InChIKey:
ICKWICRCANNIBI-UHFFFAOYSA-N

DeepSMILES:
Occcccc6CC)C)C))))CC)C)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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.064

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Chemical structure download