Summary

IMPPAT Phytochemical identifier: IMPHY012597

Phytochemical name: Isobutyl 3-hydroxybutanoate

Synonymous chemical names:
isobutyl 3-hydroxybutanoate

External chemical identifiers:
CID:529006, SureChEMBL:SCHEMBL1456508

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Chemical structure information

SMILES:
CC(COC(=O)CC(O)C)C

InChI:
InChI=1S/C8H16O3/c1-6(2)5-11-8(10)4-7(3)9/h6-7,9H,4-5H2,1-3H3

InChIKey:
DBUHENMJXAGYNE-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)CCO)C))))))C

Functional groups:
CO, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Beta hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.787

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Chemical structure download