Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000019

Phytochemical name: Isoamyl alcohol

Synonymous chemical names:
1- butanol, 3-methyl, iso-amyl alcohol, Isoamyl alcohol, 3-methyl-1-butanol, 3-methyl-butanol, isopentanol, isoamyl alcohol(=3-methyl-1-butanol), isoamyl alcohol (=3-methyl-1-butanol), 3-methylbutanol, isoamyl alcohol, 3-methyl-butan-1-ol, isoamyl alcohol

External chemical identifiers:
CID:CID_31260, ChEMBL:CHEMBL372396, ChEBI:CHEBI:15837, ZINC:ZINC000000896830, FDASRS:DEM9NIT1J4, SureChEMBL:SCHEMBL12054, MolPort-001-793-103

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Chemical structure information

SMILES:
OCCC(C)C

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

InChIKey:
PHTQWCKDNZKARW-UHFFFAOYSA-N

DeepSMILES:
OCCCC)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: 1.025

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Chemical structure download