Summary

IMPPAT Phytochemical identifier: IMPHY016790

Phytochemical name: Octyl propionate

Synonymous chemical names:
octyl propanoate

External chemical identifiers:
CID:61096, ZINC:ZINC000001732431, FDASRS:68Q7D900TQ, SureChEMBL:SCHEMBL1056018

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)CC

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

InChIKey:
CEQGYPPMTKWBIU-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)CC

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 alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.286

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Chemical structure download