Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002450

Phytochemical name: Isoamyl butyrate

Synonymous chemical names:
isoamyl butyrate, lsoamyl butyrate, 3-methylbutyl butanoate

External chemical identifiers:
CID:CID_7795, ChEMBL:CHEMBL3187370, ChEBI:CHEBI:87422, ZINC:ZINC000001693597, FDASRS:505AFM77VU, SureChEMBL:SCHEMBL112594, MolPort-003-959-951

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Chemical structure information

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

InChI:
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

InChIKey:
PQLMXFQTAMDXIZ-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCC)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: 0.276

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Chemical structure download