Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002855

Phytochemical name: Butylated hydroxytoluene

Synonymous chemical names:
2,6-di-tert-butyl-4-methylphenol, buthylhydroxy tholuene, butylatedhydroxytoluene, butylated hydroxytoluene, topanol, vianol, butylated hydroxytoluene, 2, 6-di-tert-butyl- p-cresol, 2-6-ditert-butyl-4-methyl-phenol, di-ter-butyl p-cresol, butylated hydroxytoulene, di-ter-butyl-p-cresol, Butylated Hydroxytoluene, ionol

External chemical identifiers:
CID:CID_31404, ChEMBL:CHEMBL146, ChEBI:CHEBI:34247, ZINC:ZINC000001481993, FDASRS:1P9D0Z171K, SureChEMBL:SCHEMBL3950, MolPort-000-872-015

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Chemical structure information

SMILES:
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI:
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

InChIKey:
NLZUEZXRPGMBCV-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)CC)C)C)))O))CC)C)C

Functional groups:
cO

Link to spectral information:
MSBNK-Athens_Univ-AU245406, MSBNK-Athens_Univ-AU245404, MSBNK-Athens_Univ-AU245401, MSBNK-Athens_Univ-AU245402, MSBNK-Athens_Univ-AU245403

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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: 0.071

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Chemical structure download