Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005682

Phytochemical name: 2-Methyl-2-butanol

Synonymous chemical names:
2-methylbutan-2-ol, 2-methyl-butan-2-ol, 2-methyl-2-butanol

External chemical identifiers:
CID:CID_6405, ChEMBL:CHEMBL44658, ChEBI:CHEBI:132750, ZINC:ZINC000001481970, FDASRS:69C393R11Z, SureChEMBL:SCHEMBL10721, MolPort-001-783-295

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Chemical structure information

SMILES:
CCC(O)(C)C

InChI:
InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3

InChIKey:
MSXVEPNJUHWQHW-UHFFFAOYSA-N

DeepSMILES:
CCCO)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: 0.601

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Chemical structure download