Summary

IMPPAT Phytochemical identifier: IMPHY001802

Phytochemical name: Butyl 2-furoate

Synonymous chemical names:
butyl 2-furoate

External chemical identifiers:
CID:11409, ZINC:ZINC000001687034, FDASRS:1F9715415C, SureChEMBL:SCHEMBL2418046

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Chemical structure information

SMILES:
CCCCOC(=O)c1ccco1

InChI:
InChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3

InChIKey:
PAMQYEWNNPDBLM-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccco5

Functional groups:
cC(=O)OC, 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: Organoheterocyclic compounds

ClassyFire Class: Furans

ClassyFire Subclass: Furoic acid and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.834

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Chemical structure download