Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003903

Phytochemical name: 2-Methyl-1-butanol

Synonymous chemical names:
2-Methyl-1-butanol, 2-methylbutan- 1-01, 2-methyl-butanol, 2-methylbutan-1-ol, 2(and 3)-methyl-1-butanol, 2-methyl-1-butanol, 2-methylbutanol, 2-methyl-butan-1-al, 2-methyl-1-butanol b, 2-methyl-butenol, butan-1-ol, 2-methyl, 2-methyl-butan-1-ol

External chemical identifiers:
CID:CID_8723, ChEMBL:CHEMBL451923, ChEBI:CHEBI:48945, FDASRS:7VTJ239ASU, SureChEMBL:SCHEMBL23480, MolPort-001-783-235

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Chemical structure information

SMILES:
CCC(CO)C

InChI:
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

InChIKey:
QPRQEDXDYOZYLA-UHFFFAOYSA-N

DeepSMILES:
CCCCO))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: 1.287

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Chemical structure download