Summary

IMPPAT Phytochemical identifier: IMPHY015771

Phytochemical name: Isopropyl butyrate

Synonymous chemical names:
isopropyl butyrate

External chemical identifiers:
CID:61184, ChEBI:89718, ZINC:ZINC000000409354, FDASRS:7P33GFV8SS, SureChEMBL:SCHEMBL120124

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Chemical structure information

SMILES:
CCCC(=O)OC(C)C

InChI:
InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3

InChIKey:
FFOPEPMHKILNIT-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCC)C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.204

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Chemical structure download