Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003264

Phytochemical name: Allyl butyrate

Synonymous chemical names:
allyl butanoate

External chemical identifiers:
CID:CID_16324, ChEMBL:CHEMBL2229584, ChEBI:CHEBI:169062, ZINC:ZINC000001561518, FDASRS:DH3T4NN0KO, SureChEMBL:SCHEMBL263508, MolPort-001-792-164

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Chemical structure information

SMILES:
CCCC(=O)OCC=C

InChI:
InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3

InChIKey:
RMZIOVJHUJAAEY-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCC=C

Functional groups:
COC(C)=O, C=CC

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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: 0.278

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Chemical structure download