Summary

IMPPAT Phytochemical identifier: IMPHY015608

Phytochemical name: Hexanoic acid, 5-(acetyloxy)-, ethyl ester

Synonymous chemical names:
delta-acetoxy caproic acid ethyl ester

External chemical identifiers:
CID:529299, SureChEMBL:SCHEMBL7028935

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Chemical structure information

SMILES:
CCOC(=O)CCCC(OC(=O)C)C

InChI:
InChI=1S/C10H18O4/c1-4-13-10(12)7-5-6-8(2)14-9(3)11/h8H,4-7H2,1-3H3

InChIKey:
CVPZALWMCZAWPB-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCCCOC=O)C)))C

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: 0.862

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Chemical structure download