Summary

IMPPAT Phytochemical identifier: IMPHY015689

Phytochemical name: Furfuryl butyrate

Synonymous chemical names:
furfuryl butyrate

External chemical identifiers:
CID:61167, ChEBI:168839, ZINC:ZINC000001668231, SureChEMBL:SCHEMBL1532561

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Chemical structure information

SMILES:
CCCC(=O)OCc1ccco1

InChI:
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3

InChIKey:
IXISGRHWGVGCAK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCcccco5

Functional groups:
COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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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 diesters, Wax monoesters

NP-Likeness score: -0.598

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Chemical structure download