Summary

IMPPAT Phytochemical identifier: IMPHY016019

Phytochemical name: Pentyl octanoate

Synonymous chemical names:
amyl octanoate, pentyl octanoate

External chemical identifiers:
CID:61185, ChEBI:165637, ZINC:ZINC000001608718, FDASRS:1KWP15429R, SureChEMBL:SCHEMBL333103, MolPort-003-959-957

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Chemical structure information

SMILES:
CCCCCCCC(=O)OCCCCC

InChI:
InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3

InChIKey:
GJWGZSBNFSBUPX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OCCCCC

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: 0.26

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Chemical structure download