Summary

IMPPAT Phytochemical identifier: IMPHY006491

Phytochemical name: tert-Butanol

Synonymous chemical names:
2-methyl-propan-2-ol, butanol(tert)

External chemical identifiers:
CID:6386, ChEMBL:CHEMBL16502, ChEBI:45895, ZINC:ZINC000001680021, FDASRS:MD83SFE959, SureChEMBL:SCHEMBL282, MolPort-001-783-135

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Chemical structure information

SMILES:
CC(O)(C)C

InChI:
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

InChIKey:
DKGAVHZHDRPRBM-UHFFFAOYSA-N

DeepSMILES:
CCO)C)C

Functional groups:
CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 0.506

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Chemical structure download