Summary

IMPPAT Phytochemical identifier: IMPHY015913

Phytochemical name: Propyl octanoate

Synonymous chemical names:
propyl octanoate

External chemical identifiers:
CID:69351, ChEBI:87374, ZINC:ZINC000001608542, SureChEMBL:SCHEMBL333554, MolPort-006-112-128

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Chemical structure information

SMILES:
CCCCCCCC(=O)OCCC

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

InChIKey:
IDHBLVYDNJDWNO-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OCCC

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: 0.175

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Chemical structure download