Summary

IMPPAT Phytochemical identifier: IMPHY008024

Phytochemical name: Isobutyl isobutyrate

Synonymous chemical names:
iso-butyl iso-butyrate, isobutyl isobutanoate, isobutyl isobutyrate

External chemical identifiers:
CID:7351, ChEMBL:CHEMBL3188433, ZINC:ZINC000000391110, FDASRS:Y495J99R5D, SureChEMBL:SCHEMBL41548

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Chemical structure information

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

InChI:
InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

InChIKey:
RXGUIWHIADMCFC-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)CC)C)))))C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.265

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Chemical structure download