Summary

IMPPAT Phytochemical identifier: IMPHY015232

Phytochemical name: Ethanol, 2-[4-(1,1-dimethylethyl)-2-methylphenoxy]-

Synonymous chemical names:
2-[4-tert-butyl-2-methyl-phenoxy]-ethanol

External chemical identifiers:
CID:606307, SureChEMBL:SCHEMBL17708050

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Chemical structure information

SMILES:
OCCOc1ccc(cc1C)C(C)(C)C

InChI:
InChI=1S/C13H20O2/c1-10-9-11(13(2,3)4)5-6-12(10)15-8-7-14/h5-6,9,14H,7-8H2,1-4H3

InChIKey:
WZTZVQVDEJEFJV-UHFFFAOYSA-N

DeepSMILES:
OCCOcccccc6C)))CC)C)C

Functional groups:
CO, cOC

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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: -0.551

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Chemical structure download