Summary

IMPPAT Phytochemical identifier: IMPHY015373

Phytochemical name: 4-Hydroxy-2-butanone

Synonymous chemical names:
4-hydroxy-2-butanone

External chemical identifiers:
CID:111509, ChEBI:41268, ZINC:ZINC000001672523, FDASRS:TCM0BJ44MF, SureChEMBL:SCHEMBL40380, MolPort-001-791-932

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Chemical structure information

SMILES:
CC(=O)CCO

InChI:
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3

InChIKey:
LVSQXDHWDCMMRJ-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCO

Functional groups:
CC(C)=O, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 1.11

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Chemical structure download