Summary

IMPPAT Phytochemical identifier: IMPHY000606

Phytochemical name: Pentyl butyrate

Synonymous chemical names:
amyl-butyrate, amylbutyrate, pentyl butanoate, pentyl butyrate

External chemical identifiers:
CID:10890, ChEMBL:CHEMBL3183048, ChEBI:87684, ZINC:ZINC000001586317, FDASRS:3Q2JP0VD8J, SureChEMBL:SCHEMBL117196

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Chemical structure information

SMILES:
CCCCCOC(=O)CCC

InChI:
InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

InChIKey:
CFNJLPHOBMVMNS-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)CCC

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: 0.294

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Chemical structure download