Summary

IMPPAT Phytochemical identifier: IMPHY017800

Phytochemical name: Hexyl propionate

Synonymous chemical names:
hexyl propionate, propanoic acid hexyl ester

External chemical identifiers:
CID:88454, ChEMBL:CHEMBL3186132, ChEBI:87549, ZINC:ZINC000002575201, FDASRS:8R2W3UA8JV, SureChEMBL:SCHEMBL127979, MolPort-003-960-017

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Chemical structure information

SMILES:
CCCCCCOC(=O)CC

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

InChIKey:
GOKKOFHHJFGZHW-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.338

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Chemical structure download