Summary

IMPPAT Phytochemical identifier: IMPHY008872

Phytochemical name: Hexyl formate

Synonymous chemical names:
hexyl formate, n-hexylformate

External chemical identifiers:
CID:61177, ChEMBL:CHEMBL2270391, ZINC:ZINC000001680396, FDASRS:9GPU7PGV1G, SureChEMBL:SCHEMBL59493

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Chemical structure information

SMILES:
CCCCCCOC=O

InChI:
InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3

InChIKey:
OUGPMNMLWKSBRI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O

Functional groups:
COC=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: 0.875

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Chemical structure download