Summary

IMPPAT Phytochemical identifier: IMPHY017805

Phytochemical name: Ethyl 3-acetoxyhexanoate

Synonymous chemical names:
ethyl 3-acetoxyhexanoate

External chemical identifiers:
CID:89464, SureChEMBL:SCHEMBL8862332

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Chemical structure information

SMILES:
CCCC(OC(=O)C)CC(=O)OCC

InChI:
InChI=1S/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3

InChIKey:
UYBMIHNGXIOMAW-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)C)))CC=O)OCC

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: 1.383

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Chemical structure download