Summary

IMPPAT Phytochemical identifier: IMPHY000625

Phytochemical name: Pentyl hexanoate

Synonymous chemical names:
amyl hexanoate, amyl-caproate, pentyl hexanoate

External chemical identifiers:
CID:10886, ChEMBL:CHEMBL3187784, ZINC:ZINC000001677789, FDASRS:5M61M1AL1H, SureChEMBL:SCHEMBL333234

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Chemical structure information

SMILES:
CCCCCOC(=O)CCCCC

InChI:
InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3

InChIKey:
WRFZKAGPPQGDDQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)CCCCC

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: 0.218

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Chemical structure download