Summary

IMPPAT Phytochemical identifier: IMPHY007302

Phytochemical name: Hexyl acetate

Synonymous chemical names:
1-hexyl acetate, acetic acid hexyl ester, hexyl acetate, hexyl acetate*, n-hexyl acetate

External chemical identifiers:
CID:8908, ChEMBL:CHEMBL2228454, ChEBI:87510, ZINC:ZINC000001683479, FDASRS:7U7KU3MWT0, SureChEMBL:SCHEMBL94650

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Chemical structure information

SMILES:
CCCCCCOC(=O)C

InChI:
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3

InChIKey:
AOGQPLXWSUTHQB-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)C

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: 0.746

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Chemical structure download